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color="#D8D8D8"><a class="sc-htpNat bUhGXt link sc-fZwumE cLQMJq" href="#conflicts-of-interest" aria-label="">利益冲突据/一种></span> <span class="sc-fQejPQ fTFtno grey" property="background-color" color="#D8D8D8"><a class="sc-htpNat bUhGXt link sc-fZwumE cLQMJq" href="#acknowledgments" aria-label="">致谢据/一种></span> <span class="sc-fQejPQ fTFtno grey" property="background-color" color="#D8D8D8"><a class="sc-htpNat bUhGXt link sc-fZwumE cLQMJq" href="#supplementary-materials" aria-label="">补充材料据/一种></span> <span class="sc-fQejPQ fTFtno grey" property="background-color" color="#D8D8D8"><a class="sc-htpNat bUhGXt link sc-fZwumE cLQMJq" href="#references" aria-label="">参考据/一种></span> <span class="sc-fQejPQ fTFtno grey" property="background-color" color="#D8D8D8"><a class="sc-htpNat bUhGXt link sc-fZwumE cLQMJq" href="#copyright" aria-label="">版权据/一种></span> </div> </div> </div> <div class="threeColumn__ContentWrapper-sc-1bf4078-3 bbzREB contentWrapper"> <div class="threeColumn__Content-sc-1bf4078-4 jknsZc content"> <div class="articleContent__ArticleContentsWrapper-sc-2yl9jy-0 eSvjPB article_contents"> <div class="articleContent__ArticleContentsSectionsWrapper-sc-2yl9jy-1 jntdRu article_contents__sections_wrapper"> <div class="articleContent__ArticleWrapper-sc-2yl9jy-2 hAzjHP"> <div class="sc-cqCuEk dDomlX article_header_class"> <p class="sc-ipZHIp hDKZCZ article_type">研究文章|据!-- -->开放访问据/p> <div class="sc-iGrrsa eZlme article_citation"> 体积据!-- --> 2020.据!-- --> <span class="sc-dEoRIm gusDuS">|据/span>文章的ID据!-- --> 2103239据!-- --> <span class="sc-dEoRIm gusDuS">|据/span> 10.据!-- --> 页面据!-- --> <span class="sc-dEoRIm gusDuS">|据/span> <a class="sc-htpNat bUhGXt link sc-jtggT iUDBGe" href="https://doi.org/10.1155/2020/2103239" aria-label="Doi-link">https://doi.org/10.1155/2020/2103239据/一种> </div> <h1 class="sc-jAaTju cxkaTM sc-bmyXtO lmNMHJ article_title">拉帕醇及其衍生物的抗氧化性能和其螯合铁的能力阳离子（II）：DFT和QTAIM研究据/h1> </div> <div class="sc-jeCdPy bpzNtR article_authors"> <hr class="sc-likbZx PHYWq hr__author"> <span class="">Djafarou Ngouh Pajoudoro据!-- -->那据sup>1据/sup></span> <span class=""><b>丹尼尔Lissouck据/B.><a class="sc-htpNat bUhGXt link" href="mailto:" aria-label="Mail to Author Option"><img alt="" class="sc-EHOje cPuqxU sc-jtRlXQ jIaDFG" title="" role="presentation" 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src="data:image/svg+xml;base64,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" height="16"></a>那据sup>2据/sup></span> <span class="">巴鲁克Ateba阿马纳据一种class="sc-htpNat bUhGXt link" href="https://orcid.org/0000-0003-2549-0520" aria-label="Redirect to Doi" target="_blank"><img alt="" class="sc-EHOje cPuqxU sc-bGbJRg flqdYJ" title="" role="presentation" src="data:image/svg+xml;base64,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" height="16"></a>那据sup>1据/sup></span> <span class="">Joseph Zobo Mfomo.据!-- -->那据sup>3.据/sup></span> <span class="">a·e·b·阿卜杜拉据!-- -->那据sup>2据/sup></span> <span class="">阿尔弗雷德·阿里斯蒂德Flavien托泽据!-- -->那据sup>1据/sup> 和据/span> <span class=""><b>DésiréBikele妈妈据/B.><a class="sc-htpNat bUhGXt link" href="mailto:" aria-label="Mail to Author Option"><img alt="" class="sc-EHOje cPuqxU sc-jtRlXQ jIaDFG" title="" role="presentation" src="data:image/svg+xml;base64,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" height="16"></a><a class="sc-htpNat bUhGXt link" href="https://orcid.org/0000-0002-6606-5873" aria-label="Redirect to Doi" target="_blank"><img alt="" class="sc-EHOje cPuqxU sc-bGbJRg flqdYJ" title="" role="presentation" src="data:image/svg+xml;base64,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" height="16"></a><sup>1据/sup></span> <div class="sc-ePZHVD eecoTM isHide"> <p><sup>1据/sup><span>杜阿拉大学理学院化学系，喀麦隆杜阿拉24157号信箱据/span></p> <p><sup>2据/sup><span>科学的物理系，教授，杜阿拉大学，邮政信箱24157，喀麦隆杜阿拉据/span></p> <p><sup>3.据/sup><span>杜阿拉大学技术教育高级教师培训学院林业和木材工程系，喀麦隆杜阿拉24157号信箱据/span></p> </div> <button class="sc-kEYyzF gRIXYh sc-bEjcJn cFrLKZ" color="">展示更多据/B.utton> </div> <div class="articleContent__EditorWrapper-sc-2yl9jy-3 evMkvU"> <div class="articleContent__TextWrapper-sc-2yl9jy-8 fYrLtk"> <b>学术编辑：据/B.>康塞普西翁·洛佩斯据/div> <div class="articleContent__PublicationTimeLineWrapper-sc-2yl9jy-4 fjviok"> <div class="articleContent__PublcationCol-sc-2yl9jy-5 hgKieC notPublished"> <span class="articleContent__PublicationField-sc-2yl9jy-6 cIribm">收到了据/span> <span class="articleContent__PublicationValue-sc-2yl9jy-7 khHUcu">2018年12月13日据/span> </div> <div class="articleContent__PublcationCol-sc-2yl9jy-5 hgKieC notPublished"> <span class="articleContent__PublicationField-sc-2yl9jy-6 cIribm">修改据/span> <span class="articleContent__PublicationValue-sc-2yl9jy-7 khHUcu">2019年6月9日据/span> </div> <div class="articleContent__PublcationCol-sc-2yl9jy-5 hgKieC notPublished"> <span class="articleContent__PublicationField-sc-2yl9jy-6 cIribm">公认据/span> <span class="articleContent__PublicationValue-sc-2yl9jy-7 khHUcu">2019年8月21日据/span> </div> <div class="articleContent__PublcationCol-sc-2yl9jy-5 hgKieC isPublished"> <span class="articleContent__PublicationField-sc-2yl9jy-6 cIribm">发表据/span> <span class="articleContent__PublicationValue-sc-2yl9jy-7 khHUcu">2020年3月31日据/span> </div> </div> </div> <article class="sc-kZmsYB iukjRu article_body "> <div> <div class="xml-content"> <h4 class="header" id="abstract">摘要据/h4> <p>拉帕醇的络合的阐明和其衍生物对于Fe据sup>2+据/sup>使用密度泛函理论（DFT）进行了阳离子。这种综合环境仅限于二齿和三籍据sup>2+据/sup>阳离子。几何优化已经在气体和溶液相（水，乙腈，氯苯，苯，甲苯等）中实现用于使用在理论的B3LYP / 6-311 ++ G（d，p）水平的配体B3LYP / 6-31 + G（d，p）的优化的数据作为起始点。但是，在22种复合物的溶液相的几何优化分析拉帕醇及其衍生物对于Fe据sup>2+据/sup>阳离子被限制在乙腈和苯。络合能量和金属离子亲和（MIA）也已被使用B3LYP法计算。所得到的结果所指示的MIA值和在Fe保持电荷之间的比例据sup>2+据/sup>阳离子据一世>K.据/一世><sup>2据/sup>- （O.据sub>1据/sub>阿,据sub>2据/sub>）模式。但是，逆比例已经取得了这两个参数之间据一世>K.据/一世><sup>3.据/sup>- （O.据sub>2据/sub>， C=C)三齿模式。k据sup>3.据/sup>- （O.据sub>3.据/sub>，C = C）的三齿配位模式，已经获得了更高的稳定性。在气相这后一种三齿配位，复合物的拓扑分析表现出一个事实，即电子密度集中将O之间据sub>3.据/sub>附连到铁配体的氧原子据sup>2+据/sup>和这种金属阳离子。此外，针对分离的配体计算的氢键强度（位于23.92和30.15kJ / mol）的范围内是正常HBS的范围。集体，所有络合过程都表现出高度放热。我们的结果还表明电子提取据B.>Fe.据/B.><sup><b>2+据/B.></sup><b>拉...据/B.><sub><b>一世据/B.></sub>相比免费配体复合物是比较困难的。据/p> <span class="end-abs"></span> <h4 id="introduction">1.介绍据/h4> <p>拉帕醇（2-羟基-3-（3-甲基丁-2-烯基）萘-1,4-二酮是一种自然醌从紫葳科家族中分离在巴西[发现据一种href="#B1">1据/一种>的树皮提取物据一世>Tabebuia Sarratifolia.据/一世>[据一种href="#B2">2据/一种>])。我们对它的关注源于它广泛的生物和制药活动[据一种href="#B3">3.据/一种>-据一种href="#B5">5.据/一种>]：抗肿瘤，抗生素，抗疟疾，杀锥虫和leishmanicidal活动。其与拓扑异构酶（组酶在细胞DNA复制的关键）的生物活性的干扰的能力证明其衍生物的强烈调查[据一种href="#B6">6.据/一种>］．此外，针对癌肉瘤肿瘤其更高的活性（沃克256）[据一种href="#B7">7.据/一种>]促使哈特韦尔和艾博特审查其衍生物的效率。在同样，关于对癌肉瘤（沃克256）的活性，并且对这些衍生物的结构修饰的研究已经实验和理论上[报道据一种href="#B8">8.据/一种>］．Silva等人[据一种href="#B9">9.据/一种>建议这种明显的细胞毒性属性是由于所检查的分子系统的甘烷环的芳香性。Lapachol的抗氧化能力已经通过Sadananda等人进行了实验证实。通过不同部分的Lapachol的分离和表征据一世>Tabebuia.据/一世>一种据一世>rgentea据/一世>[据一种href="#B10">10.据/一种>］．lapchol及其衍生物的优异螯合酮烯醇功能已被证实[据一种href="#B11">11.据/一种>那据一种href="#B12">12.据/一种>］．此外，Barbosa等人通过游离lapachol的钌螯合观察到抗疟原虫活性的增强[据一种href="#B13">13.据/一种>］．由金属螯合作用引起的lapchol活性的其他修饰已经用lapchoolate聚合物锰(II)进行了实验测试。在同样的脉络下，Tabrizi等人合成并表征了3据sup>rd.据/sup>已经表现出排金属（铜，钴和Ni）拉帕醇的配合物有希望的抗肿瘤活性[据一种href="#B14">14.据/一种>］．先前这三种复合物，其特征在于通过循环伏安法[据一种href="#B15">15.据/一种>］．此外，锑（V）和铋（V）拉帕醇的配合物都表现出显著细胞毒活性[据一种href="#B16">16.据/一种>］．尽管如此，在自由的拉帕醇的生物活性金属螯合的影响进行了深入分析缺乏。（例如抗氧化活性的）这种检查可能会给拉帕醇茶的摄入皮肤抗衰老作用的有效性的合理解释[据一种href="#B17">17.据/一种>］．据我们所知，很少有计算研究[据一种href="#B8">8.据/一种>有关lapachol及其衍生物的抗氧化活性的研究已有报道。到目前为止，还没有关于这些分子体系的金属螯合对其抗氧化能力的影响的研究。据/p> <p>对大量抗氧化剂的抗氧化活性进行表征据B.>RX-H.据/B.>，[据一种href="#B18">18.据/一种>-据一种href="#B22">22.据/一种>]已由的计算完成据B.>RX-H.据/B.>(X =供体原子如O, N，…)键解离焓(BDE)。在此基础上，对其构效关系进行了预测，并设计了新型抗氧化剂。由氢原子转移(HAT)形成的自由基可通过两步机制得到:单电子转移-质子转移(SET-PT)机制(用RX-H的电离势(IP)和质子解离焓(PDE)表示)据sup>•+据/sup>自由基阳离子）和顺序质子损失电子转移（SPLET）机构，其与阴离子RX的质子亲和力（PA）相匹配据sup><b>-据/B.></sup>并从该阴离子的电子的抽象的反应焓表示为ETE（电子传递焓）。潜在的抗氧化剂，以螯合过渡金属离子，精确铁和铜阳离子（的，以防止氧化应激从自由基生成参加的损害的能力[据一种href="#B23">23.据/一种>]），也被认为是作为抗氧化剂机制。金属螯合降低了生产毒性羟基自由基（OH•）从芬顿反应的：据span class="equation_break" id="EEq1"><span class="left_break" id="L1"></span><span class="middle_break"><span class="center_break" id="M1"> <svg height="16.7446pt" id="M1-1" version="1.1" viewbox="0 0 150.15 16.7446" width="150.15pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g id="B1-1"> <g transform="matrix(.013,0,0,-0.013,0,12.78)"> <path d="M746 650H445V615C520 608 528 602 528 517V370H255V517C255 602 263 608 335 615V650H35V615C112 608 121 602 121 517V133C121 48 112 42 39 35V0H337V35C263 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transform="matrix(.0091,0,0,-0.0091,97.32,6.517)"> <path d="M389 0V32C297 38 291 46 291 118V635C234 613 175 595 109 583V556L161 554C203 552 207 547 207 497V118C207 46 201 38 110 32V0H389Z" id="g50-50"></path> </g> <g transform="matrix(.0091,0,0,-0.0091,101.75,6.517)"> <path d="M283 271C283 451 220 610 70 710L48 683C146 603 207 443 207 271S149 -59 48 -142L70 -169C220 -67 283 90 283 271Z" id="g50-42"></path> </g> <g transform="matrix(.0091,0,0,-0.0091,105.01,6.517)"> <use xlink:href="#g54-36"></use> </g> <g transform="matrix(.013,0,0,-0.013,114.05,12.78)"> <use xlink:href="#g117-36"></use> </g> <g transform="matrix(.013,0,0,-0.013,124.59,12.78)"> <use xlink:href="#g13-70"></use> </g> <g transform="matrix(.013,0,0,-0.013,134.63,12.78)"> <use xlink:href="#g13-77"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,144.59,6.517)"> <path d="M556 236V289H56V236H556Z" id="g54-33"></path> </g> </g> </svg> <svg height="16.7446pt" id="M1-2" version="1.1" viewbox="0 0 36.1 16.7446" width="36.1pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g id="B1-2"> <g transform="matrix(.013,0,0,-0.013,0,12.78)"> <use xlink:href="#g117-36"></use> </g> <g transform="matrix(.013,0,0,-0.013,10.53,12.78)"> <use xlink:href="#g13-70"></use> </g> <g transform="matrix(.013,0,0,-0.013,20.58,12.78)"> <use xlink:href="#g13-77"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,30.54,6.517)"> <path d="M547 55L345 261L547 468L508 508L306 301L104 508L65 468L267 261L65 55L104 14L306 221L508 14L547 55Z" id="g54-42"></path> </g> </g> </svg></span></span><span class="right_break" id="R1"> <svg class="label" height="11.44pt" id="M1-3" version="1.1" viewbox="0 0 13.398 11.44" width="13.398pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g id="B1-3"> <g transform="matrix(.013,0,0,-0.013,0,9.26)"> <path d="M300 -147C201 -63 143 98 143 270S200 602 300 686L282 710C136 611 70 451 70 272V271C70 90 136 -71 282 -169L300 -147Z" id="g190-41"></path> </g> <g transform="matrix(.013,0,0,-0.013,4.5,9.26)"> <path d="M311 0V25C221 32 216 41 216 113V635C162 613 103 594 39 583V559L88 556C131 552 135 546 135 500V113C135 41 131 32 40 25V0H311Z" id="g190-213"></path> </g> <g transform="matrix(.013,0,0,-0.013,8.9,9.26)"> <path d="M275 271C275 451 212 609 64 710L45 686C145 604 203 442 203 270S147 -63 45 -147L64 -170C213 -68 275 89 275 269V271Z" id="g190-42"></path> </g> </g> </svg></span></span></p> <p>本研究报告了分子体系在不同介质(气相和溶液相)中的抗氧化能力和铁(II)螯合的影响的计算检验结果。系统研究拉帕醇及其七种衍生物的SET反应焓(图据一种href="//www.newsama.com/journals/bca/2020/2103239/fig1/" target="_blank">1据/一种>）表示为据B.>LA.据/B.><sub><b>N.据/B.></sub>（据一世>N.据/一世> = 1–8) is performed. A direct verification of accuracy of calculated reaction enthalpies cannot be performed due to the nonavailability of their experimental homologues. The calculated physiochemical antioxidant descriptors (据B.>IP.据/B.>）该分子系统进行比较，以与经典的抗氧化剂（没食子酸，咖啡酸，阿魏酸，抗坏血酸（维生素C），水溶性维生素E和）的。对于铁的金属阳离子的亲和力据sup>2+据/sup>阳离子和这种金属螯合的抗氧化活性通过SET机制的审查的影响也被插入。最后这一点必须是明确的性能有帮助据B.>LA.据/B.><sub><b>N.据/B.></sub><b>-fe.据/B.><sup><b>2+据/B.></sup>可以促进适当螯合的选择和清除剂为阿尔茨海默[的螯合疗法据一种href="#B24">24.据/一种>］．据/p> <div class="floats-partial-section partial-carousel-wrapper" data-section="fig1"> <div class="floats-partial-content fig-content-fig1"> <div class="partial-carousel--single-image"> <img alt="" name="2103239.fig.001" src="https://static-01.hindawi.com/articles/bca/volume-2020/2103239/figures/2103239.fig.001.svgz"> <br> <strong></strong> </div> </div> <div class="floats-partial-footer"> <div class="floats-partial-caption"> <span class="caption-text">图1据/span> <a aria-label="full view" class="caption-partial-url" href="//www.newsama.com/journals/bca/2020/2103239/fig1/" title="" target="_blank"></a> </div> <div class="floats-partial-caption-text"> 用于据B.>LA.据/B.> <sub>一世据/sub>免费配体的各种协调模式。据/div> </div> </div> <h4 id="computational-details">2.计算细节据/h4> <p>使用高斯09，在B3LYP / 6-311 ++ G（D，P）水平下进行Lapachol及其七种衍生物分子系统的几何优化[据一种href="#B25">25.据/一种>]程序以B3LYP/6-31+G(d,p)数据为起点。总的来说，这两个系列的几何优化是在基态不对称约束下进行的。为选择无负频率的优化结构，进行了频率计算。在气相和五种溶剂(水、乙腈、氯苯、苯和甲苯)中对游离配体(RX-H)进行了优化。对于后一种情况，采用可极化连续体模型的积分方程形式据B.>（据/B.>IEF据B.>-据/B.>PCM.据B.>）据/B.>[据一种href="#B26">26.据/一种>那据一种href="#B27">27.据/一种>使用了)。这些自由配体的电离势(IP)(反应焓变(据一种href="#EEq2">2据/一种>））被认为是SET的描述符据B.>（据/B.>单电子转移）的抗氧化机理：据span class="equation_break" id="EEq2"><span class="left_break" id="L2"></span><span class="middle_break"><span class="center_break" id="M2"> <svg height="15.2832pt" id="M2-1" version="1.1" viewbox="0 0 131.068 15.2832" width="131.068pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g id="B2-1"> <g transform="matrix(.013,0,0,-0.013,0,11.319)"> <path d="M660 23C638 31 621 43 599 66C580 87 558 119 523 175C493 221 456 287 441 317C508 344 566 392 566 480C566 542 539 586 499 613C458 640 408 650 320 650H39V615C112 608 121 598 121 518V134C121 51 110 42 35 35V0H337V35C261 42 252 51 252 134V280H271C303 280 321 267 337 237C366 184 393 130 419 89C460 26 498 -2 624 -8C637 -8 648 -9 654 -9L660 23ZM252 320V563C252 584 254 594 261 600C267 606 281 610 306 610C362 610 424 572 424 465C424 414 410 374 376 346C354 327 320 320 278 320H252Z" id="g13-80"></path> </g> <g transform="matrix(.013,0,0,-0.013,8.83,11.319)"> <path d="M700 0V35C631 42 609 53 567 118C509 208 460 288 401 381C449 447 492 506 526 546C567 595 594 607 658 615V650H417V615C481 603 484 593 465 557C441 512 406 457 375 417C333 483 302 536 285 568C273 591 271 603 326 615V650H25V615C93 608 120 591 148 544C201 461 242 391 290 312C233 226 163 135 127 90C98 57 63 41 8 35V0H259V35C192 46 183 54 207 97C228 137 269 202 316 273C390 149 413 111 423 93C440 61 445 47 379 35V0H700Z" id="g13-86"></path> </g> <g transform="matrix(.013,0,0,-0.013,20.83,11.319)"> <path d="M535 230V280H52V230H535Z" id="g117-33"></path> </g> <g 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635 128 610 98 576L40 495L63 476C89 515 130 568 198 568C274 568 316 519 316 436C316 347 251 264 191 192C142 134 85 76 30 21V0H403C415 45 425 89 438 131L411 139Z" id="g190-243"></path> </g> <g transform="matrix(.013,0,0,-0.013,10.54,9.26)"> <use xlink:href="#g190-42"></use> </g> </g> </svg></span></span></p> <p>分子文库的较高抗氧化活性是表现出较低（IP）值的分子。因此，使用以下公式计算该分子描述符据span class="equation_break" id="EEq3"><span class="left_break" id="L3"></span><span class="middle_break"><span class="center_break" id="M3"> <svg height="15.2832pt" id="M3-1" version="1.1" viewbox="0 0 134.055 15.2832" width="134.055pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g id="B3-1"> <g transform="matrix(.013,0,0,-0.013,0,11.319)"> <use xlink:href="#g13-71"></use> </g> <g transform="matrix(.013,0,0,-0.013,4.92,11.319)"> <use xlink:href="#g13-78"></use> </g> <g transform="matrix(.013,0,0,-0.013,16.34,11.319)"> <path d="M535 323V373H52V323H535ZM535 138V188H52V138H535Z" id="g117-34"></path> </g> <g transform="matrix(.013,0,0,-0.013,27.6,11.319)"> <use xlink:href="#g13-70"></use> </g> <g transform="matrix(.013,0,0,-0.013,39.96,11.319)"> <path d="M332 -241C217 -138 149 60 149 271C149 483 216 680 332 783L312 808C148 686 74 491 74 272V271C74 50 148 -146 312 -266L332 -241Z" id="g119-5"></path> </g> <g transform="matrix(.013,0,0,-0.013,44.98,11.319)"> <use xlink:href="#g13-80"></use> </g> <g transform="matrix(.013,0,0,-0.013,53.81,11.319)"> <use xlink:href="#g13-86"></use> </g> <g transform="matrix(.013,0,0,-0.013,62.91,11.319)"> <use xlink:href="#g13-70"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,73.09,5.055)"> <path d="M117 -12C153 -12 178 12 178 50C178 84 153 110 118 110C84 110 59 84 59 50C59 12 84 -12 117 -12Z" id="g50-47"></path> </g> <g transform="matrix(.0091,0,0,-0.0091,75.25,5.055)"> <use xlink:href="#g54-36"></use> </g> <g transform="matrix(.013,0,0,-0.013,81.33,11.319)"> <path d="M311 271V272C311 491 237 686 73 808L53 783C169 680 236 483 236 271C236 60 168 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<g transform="matrix(.013,0,0,-0.013,22.89,11.501)"> <use xlink:href="#g113-41"></use> </g> <g transform="matrix(.013,0,0,-0.013,27.41,11.319)"> <use xlink:href="#g13-80"></use> </g> <g transform="matrix(.013,0,0,-0.013,36.23,11.319)"> <use xlink:href="#g13-86"></use> </g> <g transform="matrix(.013,0,0,-0.013,45.33,11.319)"> <use xlink:href="#g13-70"></use> </g> <g transform="matrix(.013,0,0,-0.013,55.51,11.501)"> <use xlink:href="#g113-42"></use> </g> </g> </svg></span></span><span class="right_break" id="R3"> <svg class="label" height="11.44pt" id="M3-3" version="1.1" viewbox="0 0 14.868 11.44" width="14.868pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g id="B3-3"> <g transform="matrix(.013,0,0,-0.013,0,9.26)"> <use xlink:href="#g190-41"></use> </g> <g transform="matrix(.013,0,0,-0.013,4.5,9.26)"> <path d="M269 381C298 400 325 421 340 436C360 455 370 476 370 504C370 579 313 635 223 635H222C170 635 123 610 95 579L52 516L72 497C95 533 136 577 193 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transform="matrix(.013,0,0,-0.013,0,11.319)"> <use xlink:href="#g13-71"></use> </g> <g transform="matrix(.013,0,0,-0.013,4.91,11.319)"> <use xlink:href="#g13-78"></use> </g> <g transform="matrix(.013,0,0,-0.013,12.63,11.319)"> <path d="M524 497C519 556 514 633 513 650H40V615C113 608 122 601 122 511V142C122 48 113 42 40 35V0H351V35C264 42 256 48 256 142V300H338C427 300 437 292 448 224H484V423H448C437 359 427 350 338 350H256V571C256 604 260 606 295 606H345C401 606 428 599 449 577C466 559 479 529 489 491L524 497Z" id="g13-68"></path> </g> <g transform="matrix(.013,0,0,-0.013,19.84,11.319)"> <path d="M535 173C517 129 499 97 479 75C456 50 421 43 369 43C331 43 297 45 279 53C259 63 255 87 255 135V309H322C407 309 420 305 433 233H469V434H433C420 364 406 359 322 359H255V571C255 604 259 606 296 606H344C400 606 427 599 444 581C462 563 475 530 484 495L521 500C517 562 512 632 511 650H40V615C111 609 121 604 121 517V133C121 48 111 42 26 35V0H536C544 30 564 121 571 166L535 173Z" id="g13-67"></path> </g> <g transform="matrix(.013,0,0,-0.013,31.02,11.319)"> <use xlink:href="#g117-34"></use> </g> <g transform="matrix(.013,0,0,-0.013,42.28,11.319)"> <path d="M703 311H403V276C508 267 513 259 513 189V94C513 63 505 47 490 38C477 29 454 26 434 26C270 26 196 184 196 335C196 515 300 623 420 623C514 623 589 576 613 464L651 472C643 550 638 603 635 637C599 645 522 665 440 665C229 665 44 546 44 318C44 117 193 -15 425 -15C506 -15 593 7 653 21C648 47 647 79 647 115V195C647 262 653 266 703 276V311Z" id="g13-69"></path> </g> <g transform="matrix(.013,0,0,-0.013,53.91,11.319)"> <use xlink:href="#g119-5"></use> </g> <g transform="matrix(.013,0,0,-0.013,58.94,11.319)"> <use xlink:href="#g13-80"></use> </g> <g transform="matrix(.013,0,0,-0.013,67.77,11.319)"> <use xlink:href="#g13-86"></use> </g> <g transform="matrix(.013,0,0,-0.013,76.87,11.319)"> <use xlink:href="#g13-70"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,87.04,5.055)"> <use xlink:href="#g50-47"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,89.2,5.055)"> <use xlink:href="#g54-36"></use> </g> <g transform="matrix(.013,0,0,-0.013,95.29,11.319)"> <use xlink:href="#g119-6"></use> </g> <g transform="matrix(.013,0,0,-0.013,103.32,11.319)"> <use xlink:href="#g117-36"></use> </g> <g transform="matrix(.013,0,0,-0.013,113.86,11.319)"> <use xlink:href="#g13-69"></use> </g> <g transform="matrix(.013,0,0,-0.013,125.49,11.319)"> <use xlink:href="#g119-5"></use> </g> <g transform="matrix(.013,0,0,-0.013,130.51,11.319)"> <use xlink:href="#g13-99"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,136.19,5.055)"> <use xlink:href="#g54-33"></use> </g> <g transform="matrix(.013,0,0,-0.013,142.27,11.319)"> <use xlink:href="#g119-6"></use> </g> </g> </svg> <svg height="15.2832pt" id="M4-2" version="1.1" viewbox="0 0 59.288 15.2832" width="59.288pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g id="B4-2"> <g transform="matrix(.013,0,0,-0.013,0,11.319)"> <use xlink:href="#g117-33"></use> </g> <g transform="matrix(.013,0,0,-0.013,10.54,11.319)"> <use xlink:href="#g13-69"></use> </g> <g transform="matrix(.013,0,0,-0.013,22.17,11.501)"> <use xlink:href="#g113-41"></use> </g> <g transform="matrix(.013,0,0,-0.013,26.68,11.319)"> <use xlink:href="#g13-80"></use> </g> <g transform="matrix(.013,0,0,-0.013,35.51,11.319)"> <use xlink:href="#g13-86"></use> </g> <g transform="matrix(.013,0,0,-0.013,44.61,11.319)"> <use xlink:href="#g13-70"></use> </g> <g transform="matrix(.013,0,0,-0.013,54.79,11.501)"> <use xlink:href="#g113-42"></use> </g> </g> </svg></span></span><span class="right_break" id="R4"> <svg class="label" height="11.44pt" id="M4-3" version="1.1" viewbox="0 0 15.458 11.44" width="15.458pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g id="B4-3"> <g transform="matrix(.013,0,0,-0.013,0,9.26)"> <use xlink:href="#g190-41"></use> </g> <g transform="matrix(.013,0,0,-0.013,4.5,9.26)"> <path d="M465 179V225H369V632H330C227 497 124 346 29 205V179H289V107C289 37 284 33 198 26V0H454V26C374 33 369 37 369 107V179H465ZM289 225H92C156 335 222 430 287 520H289V225Z" id="g190-166"></path> </g> <g transform="matrix(.013,0,0,-0.013,10.96,9.26)"> <use xlink:href="#g190-42"></use> </g> </g> </svg></span></span>其中一个电子的计算气体自由能据B.>G据/B.>（据B.>E.据/B.><sup><b>-据/B.></sup>）一世s equal to −3.72 kJ/mol [据一种href="#B30">30.据/一种>］．电子溶剂化自由能取自文献[据一种href="#B29">29.据/一种>］．据/p> <p>由络合焓变(据一种href="#EEq5">5.据/一种>)和它的七个衍生物据B.>Fe.据/B.><sup><b>2+据/B.></sup>,据B.>LA.据/B.><sub><b>一世据/B.></sub><b>-fe.据/B.><sup><b>2+据/B.></sup>结合能（据一世>一世据/一世> = 1–8) denoted by据B.>E.据/B.><sub><b>㈡据/B.></sub>可以预言：据span class="equation_break" id="EEq5"><span class="left_break" id="L5"></span><span class="middle_break"><span class="center_break" id="M5"> <svg height="39.4696pt" id="M5-1" version="1.1" viewbox="0 0 136.05 39.4696" width="136.05pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g id="B5-1"> <g transform="matrix(.013,0,0,-0.013,0,12.113)"> <path d="M512 180C494 129 475 97 457 77C433 50 397 43 354 43C323 43 297 45 279 52C259 61 255 78 255 125V516C255 602 264 608 340 615V650H35V615C111 608 121 602 121 516V133C121 48 111 42 24 35V0H511C519 27 540 126 548 169L512 180Z" id="g13-74"></path> </g> <g transform="matrix(.013,0,0,-0.013,7.49,12.113)"> <path d="M465 45L455 77C444 72 433 69 421 69C404 69 389 81 389 128V293C389 349 380 392 337 425C310 445 280 454 239 454C182 443 111 409 73 383C51 366 38 353 38 335C38 309 74 285 101 285C121 285 136 293 143 319C151 350 160 374 171 388C180 400 191 406 205 406C241 406 265 371 265 308V278C242 258 165 234 106 212C54 192 30 168 30 116C30 54 81 -12 165 -12C185 -12 232 21 270 46C274 34 281 21 295 9C308 -3 329 -12 356 -12L465 45ZM265 79C249 67 238 63 223 63C200 63 163 84 163 139C163 174 179 192 210 208C231 219 247 229 265 239V79Z" id="g13-95"></path> </g> <g transform="matrix(.0091,0,0,-0.0091,13.54,15.245)"> <path d="M151 515C194 515 227 548 227 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transform="matrix(.013,0,0,-0.013,78.95,12.113)"> <use xlink:href="#g13-74"></use> </g> <g transform="matrix(.013,0,0,-0.013,86.44,12.113)"> <use xlink:href="#g13-95"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,92.5,15.245)"> <use xlink:href="#g22-103"></use> </g> <g transform="matrix(.013,0,0,-0.013,97.93,12.113)"> <path d="M113 -12C146 -12 170 11 170 46C170 78 146 103 114 103S58 78 58 46C58 11 82 -12 113 -12Z" id="g113-47"></path> </g> <g transform="matrix(.013,0,0,-0.013,103.08,12.113)"> <use xlink:href="#g113-47"></use> </g> <g transform="matrix(.013,0,0,-0.013,108.22,12.113)"> <use xlink:href="#g113-47"></use> </g> <g transform="matrix(.013,0,0,-0.013,113.4,12.113)"> <use xlink:href="#g13-68"></use> </g> <g transform="matrix(.013,0,0,-0.013,120.38,12.113)"> <use xlink:href="#g13-99"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,126.06,5.85)"> <use xlink:href="#g50-51"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,130.49,5.85)"> <use xlink:href="#g54-36"></use> 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transform="matrix(.0091,0,0,-0.0091,98.72,37.26)"> <use xlink:href="#g22-74"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,104.04,37.26)"> <use xlink:href="#g22-95"></use> </g> <g transform="matrix(.0065,0,0,-0.0065,108.37,39.361)"> <use xlink:href="#g22-103"></use> </g> </g> </svg> <svg height="39.4696pt" id="M5-4" version="1.1" viewbox="0 0 34.5 39.4696" width="34.5pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g id="B5-4"> <g transform="matrix(.013,0,0,-0.013,0,34.128)"> <use xlink:href="#g117-33"></use> </g> <g transform="matrix(.013,0,0,-0.013,10.53,34.128)"> <use xlink:href="#g13-67"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,18.09,37.26)"> <use xlink:href="#g22-68"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,23.11,37.26)"> <use xlink:href="#g22-99"></use> </g> <g transform="matrix(.0065,0,0,-0.0065,27.15,34.063)"> <use xlink:href="#g176-51"></use> </g> <g transform="matrix(.0065,0,0,-0.0065,30.36,34.063)"> <use xlink:href="#g180-36"></use> </g> </g> </svg></span></span><span class="right_break" id="R5"> <svg class="label" height="11.44pt" id="M5-2" version="1.1" viewbox="0 0 14.898 11.44" width="14.898pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g id="B5-2"> <g transform="matrix(.013,0,0,-0.013,0,9.26)"> <use xlink:href="#g190-41"></use> </g> <g transform="matrix(.013,0,0,-0.013,4.5,9.26)"> <path d="M130 550H367L393 615L386 623H101L63 323C82 331 123 342 165 342C275 342 328 277 328 188C328 107 283 40 201 40C141 40 99 72 78 91C69 99 59 98 51 91C39 81 30 67 29 58C28 48 33 37 46 24C60 10 104 -12 149 -12C203 -11 269 14 323 59C384 109 412 165 412 225C412 308 347 399 219 399C193 399 146 382 104 367L130 550Z" id="g190-161"></path> </g> <g transform="matrix(.013,0,0,-0.013,10.4,9.26)"> <use xlink:href="#g190-42"></use> </g> </g> </svg> <svg class="label" height="11.44pt" id="M5-5" version="1.1" viewbox="0 0 15.428 11.44" width="15.428pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g id="B5-5"> <g transform="matrix(.013,0,0,-0.013,0,9.26)"> <use xlink:href="#g190-41"></use> </g> <g transform="matrix(.013,0,0,-0.013,4.49,9.26)"> <path d="M143 344C173 483 265 547 326 576C363 593 402 605 434 611L429 641C389 634 343 623 301 608C195 570 43 456 43 236C43 81 135 -12 245 -12C368 -12 453 88 453 208C453 310 380 393 273 393C253 393 232 386 211 376L143 344ZM234 338C325 338 367 255 367 172C367 102 346 21 264 21C184 21 132 113 132 239C132 267 133 291 138 312C164 327 197 338 234 338Z" id="g190-227"></path> </g> <g transform="matrix(.013,0,0,-0.013,10.93,9.26)"> <use xlink:href="#g190-42"></use> </g> </g> </svg></span></span>在哪里据span class="nowrap"> <svg height="14.0226pt" id="M6" style="vertical-align:-5.2823pt" version="1.1" viewbox="-0.0498162 -8.7403 43.7988 14.0226" width="43.7988pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g transform="matrix(.013,0,0,-0.013,0,0)"> <use xlink:href="#g13-67"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,7.553,3.132)"> <use xlink:href="#g22-74"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,12.868,3.132)"> <use xlink:href="#g22-95"></use> </g> <g transform="matrix(.0065,0,0,-0.0065,17.2,5.233)"> <use xlink:href="#g22-103"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,19.668,3.132)"> <use xlink:href="#g50-47"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,21.825,3.132)"> <use xlink:href="#g50-47"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,23.982,3.132)"> <use xlink:href="#g50-47"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,26.163,3.132)"> <use xlink:href="#g22-68"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,31.185,3.132)"> <use xlink:href="#g22-99"></use> </g> <g transform="matrix(.0065,0,0,-0.0065,35.226,-.065)"> <use xlink:href="#g176-51"></use> </g> <g transform="matrix(.0065,0,0,-0.0065,38.437,-.065)"> <use xlink:href="#g180-36"></use> </g> </svg>那据/span><span class="nowrap"> <svg height="14.0226pt" id="M7" style="vertical-align:-5.2823pt" version="1.1" viewbox="-0.0498162 -8.7403 20.3297 14.0226" width="20.3297pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g transform="matrix(.013,0,0,-0.013,0,0)"> <use xlink:href="#g13-67"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,7.553,3.132)"> <use xlink:href="#g22-74"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,12.868,3.132)"> <use xlink:href="#g22-95"></use> </g> <g transform="matrix(.0065,0,0,-0.0065,17.2,5.233)"> <use xlink:href="#g22-103"></use> </g> </svg>那据/span>和据svg height="11.9629pt" id="M8" style="vertical-align:-3.2226pt" version="1.1" viewbox="-0.0498162 -8.7403 25.1538 11.9629" width="25.1538pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g transform="matrix(.013,0,0,-0.013,0,0)"> <use xlink:href="#g13-67"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,7.553,3.132)"> <use xlink:href="#g22-68"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,12.576,3.132)"> <use xlink:href="#g22-99"></use> </g> <g transform="matrix(.0065,0,0,-0.0065,16.616,-.065)"> <use xlink:href="#g176-51"></use> </g> <g transform="matrix(.0065,0,0,-0.0065,19.827,-.065)"> <use xlink:href="#g180-36"></use> </g> </svg>分别为优化后的复体总能量(据span class="nowrap"> <svg height="14.0226pt" id="M9" style="vertical-align:-5.2823pt" version="1.1" viewbox="-0.0498162 -8.7403 43.7988 14.0226" width="43.7988pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g transform="matrix(.013,0,0,-0.013,0,0)"> <use xlink:href="#g13-67"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,7.553,3.132)"> <use xlink:href="#g22-74"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,12.868,3.132)"> <use xlink:href="#g22-95"></use> </g> <g transform="matrix(.0065,0,0,-0.0065,17.2,5.233)"> <use xlink:href="#g22-103"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,19.668,3.132)"> <use xlink:href="#g50-47"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,21.825,3.132)"> <use xlink:href="#g50-47"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,23.982,3.132)"> <use xlink:href="#g50-47"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,26.163,3.132)"> <use xlink:href="#g22-68"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,31.185,3.132)"> <use xlink:href="#g22-99"></use> </g> <g transform="matrix(.0065,0,0,-0.0065,35.226,-.065)"> <use xlink:href="#g176-51"></use> </g> <g transform="matrix(.0065,0,0,-0.0065,38.437,-.065)"> <use xlink:href="#g180-36"></use> </g> </svg>），据/span>分离的配体（据span class="nowrap"> <svg height="11.9218pt" id="M10" style="vertical-align:-3.181499pt" version="1.1" viewbox="-0.0498162 -8.7403 16.953 11.9218" width="16.953pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g transform="matrix(.013,0,0,-0.013,0,0)"> <use xlink:href="#g13-74"></use> </g> <g 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Fe.据/B.><sup><b>2+据/B.></sup>康普曼定理推荐的复合物[据一种href="#B31">31.据/一种>］．但是，这个过程已经非常的采用据B.>LA.据/B.><sub><b>一世据/B.></sub><b>... 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-12 237 -12C267 -12 325 8 376 46C451 102 516 179 516 277ZM432 259C432 134 366 40 259 40C236 40 204 48 171 76L195 203C219 327 253 400 326 400C398 400 432 336 432 259Z" id="g113-239"></path> </g> <g transform="matrix(.013,0,0,-0.013,20.294,0)"> <use xlink:href="#g113-41"></use> </g> <g transform="matrix(.013,0,0,-0.013,24.792,0)"> <use xlink:href="#g113-115"></use> </g> <g transform="matrix(.013,0,0,-0.013,30.28,0)"> <use xlink:href="#g113-42"></use> </g> </svg>在键临界点(CP)。获得这些CPs的总数符合庞加莱-霍普夫规则[据一种href="#B33">33.据/一种>］．对于较深的检查中，电子的定义为拉格朗日动能的电子密度（G），并在键临界点的电位的电子密度（V）的总和的总能量（H）的密度（口岸）已经估计：据span class="equation_break" id="EEq9"><span class="left_break" id="L14"></span><span class="middle_break"><span class="center_break" id="M14"> <svg height="13.8661pt" id="M14-1" version="1.1" viewbox="0 0 115.184 13.8661" width="115.184pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g id="B14-1"> <g transform="matrix(.013,0,0,-0.013,0,9.184)"> <use 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xlink:href="#g22-64"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,99.87,12.316)"> <use xlink:href="#g22-65"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,106.12,12.316)"> <use xlink:href="#g22-78"></use> </g> <g transform="matrix(.013,0,0,-0.013,112.22,9.184)"> <path d="M95 130C70 130 46 113 46 88C46 72 54 64 59 64C93 55 121 33 121 -3C121 -41 93 -68 44 -88L55 -117C117 -98 186 -56 186 22C186 91 131 130 95 130Z" id="g113-45"></path> </g> </g> </svg></span></span><span class="right_break" id="R14"> <svg class="label" height="11.44pt" id="M14-2" version="1.1" viewbox="0 0 15.338 11.44" width="15.338pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g id="B14-2"> <g transform="matrix(.013,0,0,-0.013,0,9.26)"> <use xlink:href="#g190-41"></use> </g> <g transform="matrix(.013,0,0,-0.013,4.5,9.26)"> <path d="M247 635C117 635 41 518 41 422C41 317 114 239 220 239C239 239 256 244 278 255L348 290C315 139 207 37 63 13L67 -15C93 -15 155 -5 207 17C343 71 443 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transform="matrix(.013,0,0,-0.013,15.23,9.26)"> <use xlink:href="#g190-42"></use> </g> </g> </svg> <svg class="label" height="11.44pt" id="M15-5" version="1.1" viewbox="0 0 17.788 11.44" width="17.788pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g id="B15-5"> <g transform="matrix(.013,0,0,-0.013,0,9.26)"> <use xlink:href="#g190-41"></use> </g> <g transform="matrix(.013,0,0,-0.013,4.5,9.26)"> <use xlink:href="#g190-213"></use> </g> <g transform="matrix(.013,0,0,-0.013,8.9,9.26)"> <use xlink:href="#g190-213"></use> </g> <g transform="matrix(.013,0,0,-0.013,13.29,9.26)"> <use xlink:href="#g190-42"></use> </g> </g> </svg></span></span></p> <p>原子间相互作用的能量（表示为据B.>E.据/B.><sub><b>在据/B.></sub>)在分离配体和配合物中的预测是由Espinosa方法[据一种href="#B34">34.据/一种>]：据span class="equation_break" id="EEq12"><span class="left_break" id="L16"></span><span class="middle_break"><span class="center_break" id="M16"> <svg height="26.1319pt" id="M16-1" version="1.1" viewbox="0 0 73.244 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transform="matrix(.013,0,0,-0.013,8.93,9.25)"> <use xlink:href="#g190-243"></use> </g> <g transform="matrix(.013,0,0,-0.013,14.97,9.25)"> <use xlink:href="#g190-42"></use> </g> </g> </svg></span></span></p> <h4 id="results-and-discussion">3.结果与讨论据/h4> <h5 id="sec3.1">3．1.孤立配体的一般考虑据/h5> <p>Lapachol的优化结构（据B.>LA.据/B.><sub><b>1据/B.></sub>)的特征是萘环的平面性。这个平面上还有一个碳原子3-甲基-2-烯基取代基就是通过这个碳原子连接到这个环上的。但由于C-C单键与C=C双键的自由旋转约113.7°，整个分子体系不是平面的。溴化原子在侧链上取代两个甲基(据B.>LA.据/B.><sub><b>3.据/B.></sub>）激起该旋转角度的增大大约11°。朝向拉帕醇引线的萘环中的C = C双键的迁移的优化结构（据B.>LA.据/B.><sub><b>2据/B.></sub>)，其特征是在这个环形成的平面中含有C=C双键。这样的刚性导致两个甲基按照上述计划的对称位置。3-甲基丁基取代不饱和取代基(据B.>LA.据/B.><sub><b>4.据/B.></sub>)或3-羟基-3-甲基丁基取代基得到了最优结构，其侧链几乎垂直于萘环。总体而言，在气相条件下得到的优化结构主要表现为氢原子(H据sub>1据/sub>）羟基（H据sub>1据/sub>- o据sub>2据/sub>）和（C羰基的氧原子据sub>1据/sub>= O.据sub>1据/sub>）.的氢键这种形成是在与X-H的截止定义协议...一个氢键提出斯坦纳[据一种href="#B35">35.据/一种>H…A > 3.0 Å and X-H…角度> 110°:表据一种href="#supplementary-material-1">1s.据/一种>）.据/p> <h5 id="sec3.2">3.2。金属螯合作用机制据/h5> <p>我们的结果揭示了FE的事实据sup>2+据/sup>阳离子一定会据B.>LA.据/B.><sub><b>1 - 8据/B.></sub>配位体通过二齿或三齿连接。二齿附着（表示据B.>K.据/B.><sup><b>2据/B.></sup><b>- o据/B.><sub><b>1据/B.></sub><b>阿,据/B.><sub><b>2据/B.></sub>）观察时的Fe据sup>2+据/sup>阳离子被放置在sp附近据sup>2据/sup>氧气（O.据sub>1据/sub>）和SP据sup>3.据/sup>氧气（O.据sub>2据/sub>）的O据sub>2据/sub>- h据sub>1据/sub>组（图据一种href="//www.newsama.com/journals/bca/2020/2103239/fig2/" target="_blank">2据/一种>）.的优化结构据B.>Fe.据/B.><sup><b>2+据/B.></sup><b>拉...据/B.><sub><b>一世据/B.></sub>配合物获得的表示为据B.>阿拉巴马州据/B.><sub><b>一世据/B.></sub>（据一世>一世据/一世>= 1-8)表现为Fe据sup>2+据/sup>萘环形成的平面中所含的阳离子。该结构的特征是Fe-O据sub>1据/sub>键长比Fe-O更长据sub>2据/sub>ones (average difference is 0.087 Å). Collectively, the optimization of据B.>K.据/B.><sup><b>2据/B.></sup><b>- o据/B.><sub><b>1据/B.></sub><b>，O.据/B.><sub><b>2据/B.></sub>配合物导致的结构中，氢原子(H据sub>1据/sub>）转变为10.2-29.4°离面。我们还集成了两种可能性结合铁据sup>2+据/sup>阳离子据B.>LA.据/B.><sub><b>5.据/B.></sub>配位体：（ⅰ）结合到铁据sup>2+据/sup>阳离子SP据sup>3.据/sup>O.据sub>2据/sub>O的氧原子据sub>2据/sub>- h据sub>1据/sub>小组和sp.据sup>3.据/sup>的R取代基的-O-H基团的O表示氧原子据B.>LA.据/B.><sub><b>5.据/B.></sub>配体(据B.>K.据/B.><sup><b>2据/B.></sup><b>- o据/B.><sub><b>3.据/B.></sub><b>，O：ALA据/B.><sub><b>52.据/B.></sub><b>）据/B.>（ii）与fe结合据sup>2+据/sup>阳离子SP据sup>2据/sup>O.据sub>3.据/sub>的萘系统和SP的氧原子据sup>3.据/sup>有关配体的R取代基的-O-H基团的O表示氧原子（据B.>K.据/B.><sup><b>2据/B.></sup><b>- o据/B.><sub><b>3.据/B.></sub><b>，O：ALA据/B.><sub><b>53.据/B.></sub><b>）据/B.>。在前一种情况下，破损的据B.>O.据/B.><sub><b>1据/B.></sub><b>⋯H据/B.><sub><b>1据/B.></sub><b>- o据/B.><sub><b>2据/B.></sub>没有观察到氢键，但h据sub>1据/sub>质子转移到O据sub>1据/sub>然后变得更接近至O据sub>1据/sub>原子比至O据sub>2据/sub>原子。同时铁结合据sup>2+据/sup>阳离子SP据sup>2据/sup>O.据sub>2据/sub>O的氧原子据sub>2据/sub>- h据sub>1据/sub>基和C = Cπ取代基R的键（据B.>K.据/B.><sup><b>3.据/B.></sup><b>- o据/B.><sub><b>2据/B.></sub><b>C = C据/B.>）（数字据一种href="//www.newsama.com/journals/bca/2020/2103239/fig2/" target="_blank">2据/一种>）也已经观察到。类似的三籍附件（据B.>K.据/B.><sup><b>3.据/B.></sup><b>- o据/B.><sub><b>3.据/B.></sub><b>C = C据/B.>）的Fe的据sup>2+据/sup>阳离子SP据sup>2据/sup>O.据sub>3.据/sub>氧萘烯部分的氧气和C =Cπ键相同据B.>LA.据/B.><sub><b>1 - 8据/B.></sub>配体是可能的。为了清楚起见，这些复合物已分别由象征据B.>BLA据/B.><sub><b>一世据/B.></sub>和据B.>CLA据/B.><sub><b>一世据/B.></sub>（据一世>一世据/一世>= 1 - 8)。的输入几何据B.>BLA据/B.><sub><b>2据/B.></sub>复杂的，优化的结构的特点是铁据sup>2+据/sup>离子结合到据B.>LA.据/B.><sub><b>2据/B.></sub>配体通过双齿连接。为了评估氢键的重要性，我们建立了初始几何结构是否有氢键(在两种情况下)。对得到的优化结构的反思揭示了Fe的变化据sup>2+据/sup>-配体键(0.010-0.014 Å)较小。这一事实表明，O据sub>1据/sub>⋯H据sub>1据/sub>- o据sub>2据/sub>氢键在据B.>心理契约据/B.><sub><b>一世据/B.></sub>（据一世>K.据/一世> = 据一世>B.据/一世>，c）没有提供有关几何参数的任何其他信息。总的来说，Fe-O据sub>一世据/sub>（据一世>一世据/一世> = 1, 2) bond lengths are longer than Fe-C homologues.据/p> <div class="floats-partial-section partial-carousel-wrapper" data-section="fig2"> <div class="floats-partial-content fig-content-fig2"> <div class="partial-carousel--single-image"> <img alt="" name="2103239.fig.002" src="https://static-01.hindawi.com/articles/bca/volume-2020/2103239/figures/2103239.fig.002.svgz"> <br> <strong></strong> </div> </div> <div class="floats-partial-footer"> <div class="floats-partial-caption"> <span class="caption-text">图2据/span> <a aria-label="full view" class="caption-partial-url" href="//www.newsama.com/journals/bca/2020/2103239/fig2/" title="" target="_blank"></a> </div> <div class="floats-partial-caption-text"> 编号系统用于FE据sup>2+据/sup>拉...据sub>一世据/sub>复杂在各种协调模式。据/div> </div> </div> <p>为了据B.>LA.据/B.><sub><b>3.据/B.></sub>配位体中，对应于最低的总能量据B.>CLA据/B.><sub><b>3.据/B.></sub>复杂的指示的事实，据B.>K.据/B.><sup><b>3.据/B.></sup><b>- （O.据/B.><sub><b>3.据/B.></sub><b>，c = c）据/B.>协调模式产生最稳定的复合体。对于其他配体，也已经获得了类似的观察结果（据B.>LA.据/B.><sub><b>2据/B.></sub><b>，La.据/B.><sub><b>6.据/B.></sub>那据B.>和洛杉矶据/B.><sub><b>7.据/B.></sub>）在气相中进行。对于这样的配位模式中获得这种较高的稳定性归因于铁的同时附接据sup>2+据/sup>阳离子与C = C和SP据sup>2据/sup>O.据sub>3.据/sub>氧原子。后者表现出较大的电子给体性质相比SP据sup>3.据/sup>O.据sub>2据/sub>氧原子。这一事实为根据，以铜据sup>2+据/sup>结合到2-甲基-1-（2,4,6-三羟基-3-（3-羟基-3,7-二甲基辛-6-烯基）苯基）丙-1-酮，称为从Hyperjovinol提取据一世>Hypericum Jovis.据/一世>[据一种href="#B36">36.据/一种>］．对于获得的显著相对能量据B.>K.据/B.><sup><b>2据/B.></sup><b>- o据/B.><sub><b>1据/B.></sub><b>阿,据/B.><sub><b>2据/B.></sub>证实了在多齿螯合Fe(II)中络合物稳定性的增强，此前由Mwadham等人提出[据一种href="#B37">37.据/一种>］．的更高的稳定性据B.>阿拉巴马州据/B.><sub><b>53.据/B.></sub>相比其他据B.>菲⋯拉据/B.><sub><b>5.据/B.></sub>复合物（据B.>阿拉巴马州据/B.><sub><b>5.据/B.></sub>（219.那7.8.2 kJ/mol higher in total energy than据B.>阿拉巴马州据/B.><sub><b>53.据/B.></sub>),据B.>阿拉巴马州据/B.><sub><b>52.据/B.></sub>（28.那20.9. kJ/mol higher in total energy than据B.>阿拉巴马州据/B.><sub><b>53.据/B.></sub>）还展示了Fe的电子体供体组类型的敏感性影响据sup>2+据/sup>阳离子连接。为了具有大大改善的稳定性，相互作用能，焓相互作用的理解，和络合的吉布斯能量已在B3LYP / 6-311 ++ G（d，p）水平被计算。所采用的两种溶剂所得到的结果（乙腈和苯）用于络合并且对于气相获得的示于表据一种href="//www.newsama.com/journals/bca/2020/2103239/tab1/" target="_blank">1据/一种>。统称，所有的相互作用能量都是高度负面的，表明络合过程是高度放热的。当通过气相与所用溶剂的溶剂造成溶剂效应时观察到的结合能量归因于阻碍Fe之间的相互作用据sup>2+据/sup>阳离子和据B.>LA.据/B.><sub><b>一世据/B.></sub>配体。该液滴对于乙腈更为显着。为了更可测量的配体对Fe的亲和力描述据sup>2+据/sup>阳离子，表据一种href="//www.newsama.com/journals/bca/2020/2103239/tab1/" target="_blank">1据/一种>显示了络合自由能的基础上，选择性是非常通用的传递到一个协调到另一个时：增加的配体亲和性是有序的据B.>LA.据/B.><sub><b>4.据/B.></sub> < 据B.>LA.据/B.><sub><b>5.据/B.></sub> < 据B.>LA.据/B.><sub><b>3.据/B.></sub> < 据B.>LA.据/B.><sub><b>2据/B.></sub> < 据B.>LA.据/B.><sub><b>6.据/B.></sub> < 据B.>LA.据/B.><sub><b>7.据/B.></sub>(据B.>K.据/B.><sup><b>2据/B.></sup><b>- o据/B.><sub><b>1据/B.></sub><b>阿,据/B.><sub><b>2据/B.></sub>模式），据B.>LA.据/B.><sub><b>7.据/B.></sub> < 据B.>LA.据/B.><sub><b>2据/B.></sub> < 据B.>LA.据/B.><sub><b>1据/B.></sub> < 据B.>LA.据/B.><sub><b>3.据/B.></sub> < 据B.>LA.据/B.><sub><b>6.据/B.></sub>(据B.>K.据/B.><sup><b>3.据/B.></sup><b>- o据/B.><sub><b>2据/B.></sub><b>C = C据/B.>模式），以及据B.>LA.据/B.><sub><b>2据/B.></sub> < 据B.>LA.据/B.><sub><b>3.据/B.></sub> < 据B.>LA.据/B.><sub><b>1据/B.></sub> < 据B.>LA.据/B.><sub><b>6.据/B.></sub> < 据B.>LA.据/B.><sub><b>7.据/B.></sub>(据B.>K.据/B.><sup><b>2据/B.></sup><b>- o据/B.><sub><b>3.据/B.></sub><b>C = C据/B.>模式）在气相中进行。所观察到的通用性是由于不同的几何形状的变化据B.>LA.据/B.><sub><b>一世据/B.></sub>的几何结构内的配位体据B.>Fe.据/B.><sup><b>2+据/B.></sup><b>拉...据/B.><sub><b>一世据/B.></sub>优化几何中的复合物。总的来说，络合自由能量的负值支持该方法在气相中自发的发现和使用的两种溶剂（乙腈和苯）。据/p> <div class="floats-partial-section partial-other-wrapper" data-section="tab1"> <div class="floats-partial-content fig-content-tab1"> <table class="table-group" id="tab1"> <tbody> <tr> <td> <table class="table"> <tbody> <tr> <td class="thead-hr" colspan="10"> <hr></td> </tr> <tr class="thead"> <td class="align_left"></td> <td class="align_center" colspan="3">气体据/td> <td class="align_center" colspan="3">乙腈据/td> <td class="align_center" colspan="3">苯据/td> </tr> <tr class="thead"> <td class="align_left"><i>复合物据/一世></td> <td class="align_center">米娅据/td> <td class="align_center"><span style="width: 32.4197ptpx;"> <svg height="15.535pt" id="M17" 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24C566 43 567 70 573 101L589 183C604 259 607 262 667 271L673 297Z"></path> </g> <g transform="matrix(.0091,0,0,-0.0091,17.219,-5.741)"> <path d="M245 635C92 635 37 457 37 312C37 149 91 -12 244 -12C395 -12 449 166 449 312C449 469 395 635 245 635ZM243 598C332 598 358 454 358 312C358 173 334 26 245 26C158 26 128 174 128 313S152 598 243 598Z"></path> </g> <g transform="matrix(.0091,0,0,-0.0091,17.154,3.784)"> <path d="M414 144C384 79 371 75 317 75H135L276 221C367 316 408 376 408 465C408 570 327 635 237 635C179 635 131 609 100 575L42 494L67 471C94 510 138 565 205 565C277 565 321 517 321 435C321 348 258 270 195 195C146 137 88 81 33 26V0H411C423 44 433 88 446 135L414 144Z"></path> </g> <g transform="matrix(.0091,0,0,-0.0091,21.586,3.784)"> <path d="M247 635C116 635 39 518 39 421C39 315 113 237 221 237C239 237 258 241 281 253L349 289C315 140 204 42 60 19L66 -15C90 -15 153 -5 207 16C344 70 447 199 447 385C447 521 373 635 247 635ZM231 598C329 598 356 478 356 390C356 371 355 347 352 325C330 309 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class="align_center"><span style="width: 31.167ptpx;"> <svg height="15.535pt" id="M20" style="vertical-align:-3.9436pt" version="1.1" viewbox="-0.0498162 -11.5914 31.167 15.535" width="31.167pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g transform="matrix(.013,0,0,-0.013,0,0)"> <path d="M600 0V24L339 665L311 657L43 24V0H600ZM497 50H107L303 539L497 50Z"></path> </g> <g transform="matrix(.013,0,0,-0.013,8.327,0)"> <path d="M673 297H417L411 270C517 261 522 258 506 183L487 92C476 38 428 19 360 19C207 19 123 132 123 287C123 472 243 631 441 631C557 631 617 583 617 469L647 472C650 545 655 604 658 632C625 643 554 666 467 666C201 666 23 502 23 278C23 90 156 -16 339 -16C410 -16 501 6 569 24C566 43 567 70 573 101L589 183C604 259 607 262 667 271L673 297Z"></path> </g> <g transform="matrix(.0091,0,0,-0.0091,17.219,-5.741)"> <path d="M245 635C92 635 37 457 37 312C37 149 91 -12 244 -12C395 -12 449 166 449 312C449 469 395 635 245 635ZM243 598C332 598 358 454 358 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199 447 385C447 521 373 635 247 635ZM231 598C329 598 356 478 356 390C356 371 355 347 352 325C330 309 297 297 262 297C179 297 127 369 127 456C127 515 156 598 231 598Z"></path> </g> <g transform="matrix(.0091,0,0,-0.0091,27.266,3.784)"> <path d="M253 635C142 635 71 555 71 471C71 401 113 353 178 316C144 294 106 267 91 252C70 231 46 202 46 157C46 51 132 -12 241 -12C328 -12 442 52 442 168C442 257 379 305 311 343C354 373 380 398 388 407C406 428 417 458 417 487C417 568 348 635 253 635ZM240 600C288 600 340 563 340 481C340 423 313 387 279 360C207 394 148 427 148 499C148 549 182 600 240 600ZM252 23C188 23 129 73 129 163C129 217 162 266 211 298C289 260 360 217 360 144C360 69 312 23 252 23Z"></path> </g> </svg></span></td> <td class="align_center"><span style="width: 31.167ptpx;"> <svg height="15.535pt" id="M22" style="vertical-align:-3.9436pt" version="1.1" viewbox="-0.0498162 -11.5914 31.167 15.535" width="31.167pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g transform="matrix(.013,0,0,-0.013,0,0)"> <path d="M600 0V24L339 665L311 657L43 24V0H600ZM497 50H107L303 539L497 50Z"></path> </g> <g transform="matrix(.013,0,0,-0.013,8.327,0)"> <path d="M673 297H417L411 270C517 261 522 258 506 183L487 92C476 38 428 19 360 19C207 19 123 132 123 287C123 472 243 631 441 631C557 631 617 583 617 469L647 472C650 545 655 604 658 632C625 643 554 666 467 666C201 666 23 502 23 278C23 90 156 -16 339 -16C410 -16 501 6 569 24C566 43 567 70 573 101L589 183C604 259 607 262 667 271L673 297Z"></path> </g> <g transform="matrix(.0091,0,0,-0.0091,17.219,-5.741)"> <path d="M245 635C92 635 37 457 37 312C37 149 91 -12 244 -12C395 -12 449 166 449 312C449 469 395 635 245 635ZM243 598C332 598 358 454 358 312C358 173 334 26 245 26C158 26 128 174 128 313S152 598 243 598Z"></path> </g> <g transform="matrix(.0091,0,0,-0.0091,17.154,3.784)"> <path d="M414 144C384 79 371 75 317 75H135L276 221C367 316 408 376 408 465C408 570 327 635 237 635C179 635 131 609 100 575L42 494L67 471C94 510 138 565 205 565C277 565 321 517 321 435C321 348 258 270 195 195C146 137 88 81 33 26V0H411C423 44 433 88 446 135L414 144Z"></path> </g> <g transform="matrix(.0091,0,0,-0.0091,21.586,3.784)"> <path d="M247 635C116 635 39 518 39 421C39 315 113 237 221 237C239 237 258 241 281 253L349 289C315 140 204 42 60 19L66 -15C90 -15 153 -5 207 16C344 70 447 199 447 385C447 521 373 635 247 635ZM231 598C329 598 356 478 356 390C356 371 355 347 352 325C330 309 297 297 262 297C179 297 127 369 127 456C127 515 156 598 231 598Z"></path> </g> <g transform="matrix(.0091,0,0,-0.0091,26.018,3.784)"> <path d="M253 635C142 635 71 555 71 471C71 401 113 353 178 316C144 294 106 267 91 252C70 231 46 202 46 157C46 51 132 -12 241 -12C328 -12 442 52 442 168C442 257 379 305 311 343C354 373 380 398 388 407C406 428 417 458 417 487C417 568 348 635 253 635ZM240 600C288 600 340 563 340 481C340 423 313 387 279 360C207 394 148 427 148 499C148 549 182 600 240 600ZM252 23C188 23 129 73 129 163C129 217 162 266 211 298C289 260 360 217 360 144C360 69 312 23 252 23Z"></path> </g> </svg></span></td> </tr> <tr> <td class="thead-hr" colspan="10"> <hr></td> </tr> <tr> <td class="align_left"><b>阿拉巴马州据/B.><sub><b>1据/B.></sub></td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-448.997据/td> <td class="align_center">−451.478据/td> <td class="align_center">-411.684据/td> </tr> <tr> <td class="align_left"><b>阿拉巴马州据/B.><sub><b>2据/B.></sub></td> <td class="align_center">-1876.9据/td> <td class="align_center">-1879.4据/td> <td class="align_center">-1841.2据/td> <td class="align_center">-135.203据/td> <td class="align_center">-137.681据/td> <td class="align_center">-97.466据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> </tr> <tr> <td class="align_left"><b>阿拉巴马州据/B.><sub><b>3.据/B.></sub></td> <td class="align_center">−976.6据/td> <td class="align_center">-979.1.据/td> <td class="align_center">-935.9.据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> </tr> <tr> <td class="align_left"><b>阿拉巴马州据/B.><sub><b>4.据/B.></sub></td> <td class="align_center">−956.6据/td> <td class="align_center">-959.1.据/td> <td class="align_center">-922.2.据/td> <td class="align_left"></td> <td class="align_center">-164.834据/td> <td class="align_left"></td> <td class="align_center">−412.429据/td> <td class="align_center">−414.910据/td> <td class="align_center">-369.907据/td> </tr> <tr> <td class="align_left"><b>阿拉巴马州据/B.><sub><b>5.据/B.></sub></td> <td class="align_center">-961.8据/td> <td class="align_center">−964.2据/td> <td class="align_center">-928.2据/td> <td class="align_center">-162.356据/td> <td class="align_center">-1741.940据/td> <td class="align_center">−116.344据/td> <td class="align_center">−524.769据/td> <td class="align_center">-527.248据/td> <td class="align_center">-479.892据/td> </tr> <tr> <td class="align_left"><b>阿拉巴马州据/B.><sub><b>6.据/B.></sub></td> <td class="align_center">-2558.1据/td> <td class="align_center">−2560.6据/td> <td class="align_center">-2524.5据/td> <td class="align_center">−1739.462据/td> <td class="align_center">−1739.462据/td> <td class="align_center">-1701.550据/td> <td class="align_center">-2038.123据/td> <td class="align_center">-2040.602据/td> <td class="align_center">−1998.901据/td> </tr> <tr> <td class="align_left"><b>阿拉巴马州据/B.><sub><b>7.据/B.></sub></td> <td class="align_center">−2594.9据/td> <td class="align_center">-1879.4据/td> <td class="align_center">-2561.2据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> </tr> <tr> <td class="align_left"><b>阿拉巴马州据/B.><sub><b>52.据/B.></sub></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> </tr> <tr> <td class="align_left"><b>阿拉巴马州据/B.><sub><b>53.据/B.></sub></td> <td class="align_center">1178.75据/td> <td class="align_center">1181.2.据/td> <td class="align_center">-1131.1据/td> <td class="align_center">-207.6据/td> <td class="align_center">−210.100据/td> <td class="align_center">-159.3据/td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> </tr> <tr> <td class="align_left"><b>BLA据/B.><sub><b>1据/B.></sub></td> <td class="align_center">-2018.37据/td> <td class="align_center">-201840.2据/td> <td class="align_center">−201797.9据/td> <td class="align_center">-146.868据/td> <td class="align_center">-149.346据/td> <td class="align_center">−99.155据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> </tr> <tr> <td class="align_left"><b>BLA据/B.><sub><b>2据/B.></sub></td> <td class="align_center">−941.0据/td> <td class="align_center">−943.5据/td> <td class="align_center">-1841.2据/td> <td class="align_center">-51.541据/td> <td class="align_center">-540.017据/td> <td class="align_center">-8.210据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> </tr> <tr> <td class="align_left"><b>BLA据/B.><sub><b>3.据/B.></sub></td> <td class="align_center">−1105.1据/td> <td class="align_center">−989.7据/td> <td class="align_center">−2254.5据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> </tr> <tr> <td class="align_left"><b>BLA据/B.><sub><b>6.据/B.></sub></td> <td class="align_center">−2612.5据/td> <td class="align_center">2208.5据/td> <td class="align_center">-2574.6.据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> </tr> <tr> <td class="align_left"><b>BLA据/B.><sub><b>7.据/B.></sub></td> <td class="align_center">-10595.28据/td> <td class="align_center">−1153.7据/td> <td class="align_center">-105911.0据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> </tr> <tr> <td class="align_left"><b>CLA据/B.><sub><b>1据/B.></sub></td> <td class="align_center">-1152.3据/td> <td class="align_center">-115478.7据/td> <td class="align_center">-1106.8.据/td> <td class="align_center">-190.365据/td> <td class="align_center">-192.843据/td> <td class="align_center">-141.272据/td> <td class="align_center">-564.464据/td> <td class="align_center">-566.945.据/td> <td class="align_center">-512.030据/td> </tr> <tr> <td class="align_left"><b>CLA据/B.><sub><b>2据/B.></sub></td> <td class="align_center">-1101.3据/td> <td class="align_center">−1103.7据/td> <td class="align_center">-1058.3据/td> <td class="align_center">-169.374据/td> <td class="align_center">-171.852.据/td> <td class="align_center">-126.575.据/td> <td class="align_center">-521.939.据/td> <td class="align_left"></td> <td class="align_center">-443.670据/td> </tr> <tr> <td class="align_left"><b>CLA据/B.><sub><b>3.据/B.></sub></td> <td class="align_center">-1118.3据/td> <td class="align_center">1120.8据/td> <td class="align_center">-1073.1据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> </tr> <tr> <td class="align_left"><b>CLA据/B.><sub><b>6.据/B.></sub></td> <td class="align_center">-1198.5据/td> <td class="align_center">−1201.0据/td> <td class="align_center">-1161.7.据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-据/td> <td class="align_center">-618.392据/td> <td class="align_center">-620.870据/td> <td class="align_center">-577.61.据/td> </tr> <tr> <td class="align_left"><b>CLA据/B.><sub><b>7.据/B.></sub></td> <td class="align_center">-105980.9据/td> <td class="align_center">−105983.4据/td> <td class="align_center">-105938.6据/td> <td class="align_center">−104253.8据/td> <td class="align_center">−104256.3据/td> <td class="align_center">-104210.4据/td> <td class="align_center">−105363.7据/td> <td class="align_center">-105366.1据/td> <td class="align_center">−105316.6据/td> </tr> <tr class="table-tr"> <td colspan="10"> <hr class="tbody-hr"></td> </tr> </tbody> </table></td> </tr> </tbody> </table> </div> <div class="floats-partial-footer"> <div class="floats-partial-caption"> <span class="caption-text">表格1据/span> <a aria-label="full view" class="caption-partial-url" href="//www.newsama.com/journals/bca/2020/2103239/tab1/" title="" target="_blank"></a> </div> <div class="floats-partial-caption-text"> B3LYP/6-311++G(d,p)的金属离子亲和力(MIA)、金属结合焓和金属结合自由能值(kJ/mol)。据/div> </div> </div> <p>figure据一种href="//www.newsama.com/journals/bca/2020/2103239/fig3/" target="_blank">3.据/一种>表示在Fe原子和金属离子亲和力（MIA）上的保留的NBO电荷之间的可能相关性，该金属离子亲和力（MIA）被认为是络合过程中的焓变的负面的负面，因此在据B.>K.据/B.><sup><b>2据/B.></sup><b>- （O.据/B.><sub><b>1据/B.></sub><b>阿,据/B.><sub><b>2据/B.></sub><b>）据/B.>模式，MIA值与FE的保留费相等据sup>2+据/sup>阳离子。另一方面，对于据B.>K.据/B.><sup><b>3.据/B.></sup><b>- （O.据/B.><sub><b>2据/B.></sub><b>，C = C）据/B.>模式下，MIA值随Fe上的保留电荷变化成反比据sup>2+据/sup>阳离子。在这两种情况下，一个例外是在做据B.>LA.据/B.><sub><b>一世据/B.></sub>（据一世>一世据/一世> = 6 and 7) complexes. Figure据一种href="//www.newsama.com/journals/bca/2020/2103239/fig4/" target="_blank">4.据/一种>表现出一个事实，即有MIA值之间不存在相关性，并保持电荷对Fe据sup>2+据/sup>k。阳离子据sup>3.据/sup>- （O.据sub>3.据/sub>，C = C）的复合物。净电荷铁的值据sup>2+据/sup>阳离子在范围+（1.432-0.513）在线批准的事实，铁据sup>2+据/sup>阳离子经历而减少据B.>LA.据/B.><sub><b>一世据/B.></sub>配体进行氧化。电子从后者转移到Fe据sup>2+据/sup>而铁离子则随铁离子的附着而增加据sup>2+据/sup>阳离子与C = C朝向确认检查的分子系统中的金属阳离子的氧化作用。这一结果是根据上1,2,3-三唑衍生物完成之前的观察[据一种href="#B38">38.据/一种>]，姜黄素[据一种href="#B24">24.据/一种>]和hyperjovinol [据一种href="#B36">36.据/一种>］．从表格据一种href="//www.newsama.com/journals/bca/2020/2103239/tab1/" target="_blank">1据/一种>，人们可以注意到，电子转移的减小是在乙腈中更敏感。这可以归因于它的极性财产。就整体而言，这是一个建议，电子转移从配体到铁据sup>2+据/sup>在形成协调债券期间发生阳离子。据/p> <div class="floats-partial-section partial-carousel-wrapper" data-section="fig3"> <div class="floats-partial-content fig-content-fig3"> <div class="partial-carousel--single-image"> <img alt="（一种）" name="2103239.fig.003a" src="https://static-01.hindawi.com/articles/bca/volume-2020/2103239/figures/2103239.fig.003a.svgz"> <br> <strong>（一种）据/strong> </div> <div class="partial-carousel--single-image"> <img alt="（b）" name="2103239.fig.003b" src="https://static-01.hindawi.com/articles/bca/volume-2020/2103239/figures/2103239.fig.003b.svgz"> <br> <strong>（b）据/strong> </div> </div> <div class="floats-partial-middle"> <div class="floats-partial-middle--thumbs fig-thumbs-fig3"> <button class="partial-carousel-dot" aria-label="(a)"><img alt="（一种）" name="2103239.fig.003a" src="https://static-01.hindawi.com/articles/bca/volume-2020/2103239/figures/2103239.fig.003a.svgz"><br><strong>（一种）据/strong></button> <button class="partial-carousel-dot" aria-label="(b)"><img alt="（b）" name="2103239.fig.003b" src="https://static-01.hindawi.com/articles/bca/volume-2020/2103239/figures/2103239.fig.003b.svgz"><br><strong>（b）据/strong></button> </div> <div class="partial-carousel-next-prev fig-nav-fig3"> <button class="carousel-prev" aria-label="Previous"></button> <button class="carousel-next" aria-label="Next"></button> </div> </div> <div class="floats-partial-footer"> <div class="floats-partial-caption"> <span class="caption-text">图3.据/span> <a aria-label="full view" class="caption-partial-url" href="//www.newsama.com/journals/bca/2020/2103239/fig3/" title="" target="_blank"></a> </div> <div class="floats-partial-caption-text"> MIA（KJ / MOL）与Fe的保留费（Q / e）之间的相关性据B.>K.据/B.> <sup><b>2据/B.></sup> <b>- （O.据/B.> <sub><b>1据/B.></sub> <b>阿,据/B.> <sub><b>2据/B.></sub> <b>）据/B.>和据B.>K.据/B.> <sup><b>3.据/B.></sup> <b>- （O.据/B.> <sub><b>2据/B.></sub> <b>，c = c）据/B.>协调模式。据/div> </div> </div> <div class="floats-partial-section partial-carousel-wrapper" data-section="fig4"> <div class="floats-partial-content fig-content-fig4"> <div class="partial-carousel--single-image"> <img alt="" name="2103239.fig.004" src="https://static-01.hindawi.com/articles/bca/volume-2020/2103239/figures/2103239.fig.004.svgz"> <br> <strong></strong> </div> </div> <div class="floats-partial-footer"> <div class="floats-partial-caption"> <span class="caption-text">图4.据/span> <a aria-label="full view" class="caption-partial-url" href="//www.newsama.com/journals/bca/2020/2103239/fig4/" title="" target="_blank"></a> </div> <div class="floats-partial-caption-text"> MIA（KJ / MOL）与Fe的保留费（Q / e）之间的相关性据B.>K.据/B.> <sup><b>3.据/B.></sup> <b>- （O.据/B.> <sub><b>3.据/B.></sub> <b>，c = c）据/B.>协调模式。据/div> </div> </div> <h5 id="sec3.3">３．３．拓扑性质据/h5> <p>电子密度的拉普拉斯算子（该值据span class="nowrap"> <svg height="15.0208pt" id="M23" style="vertical-align:-3.429399pt" version="1.1" viewbox="-0.0498162 -11.5914 34.9799 15.0208" width="34.9799pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g transform="matrix(.013,0,0,-0.013,0,0)"> <use xlink:href="#g113-156"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,8.337,-5.741)"> <use xlink:href="#g50-51"></use> </g> <g transform="matrix(.013,0,0,-0.013,13.284,0)"> <use xlink:href="#g113-239"></use> </g> <g transform="matrix(.013,0,0,-0.013,20.294,0)"> <use xlink:href="#g113-41"></use> </g> <g transform="matrix(.013,0,0,-0.013,24.792,0)"> <use xlink:href="#g113-115"></use> </g> <g transform="matrix(.013,0,0,-0.013,30.28,0)"> <use xlink:href="#g113-42"></use> </g> </svg>）据/span>计算（BCP）用于X-H ...键临界点（BCP）是第二衍生物。在该区域中观察到局部电子电荷（耗尽），其中电子密度Laplacian的值是阳性的（表据一种href="#supplementary-material-1">1s.据/一种>）.这揭示了相互作用的特征在于氢原子H接触区域中的密度耗尽据sub>1据/sub>和氧原子O据sub>1.据/sub>局部多余的动能在这样的互动优势。的平均比例据svg height="12.5977pt" id="M24" style="vertical-align:-3.30937pt" version="1.1" viewbox="-0.0498162 -9.28833 93.9167 12.5977" width="93.9167pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g transform="matrix(.013,0,0,-0.013,0,0)"> <use xlink:href="#g117-33"></use> </g> <g transform="matrix(.013,0,0,-0.013,7.631,0)"> <path d="M692 302H438V274C537 267 543 260 543 188V103C543 61 531 48 511 37C489 26 458 20 424 20C231 20 146 188 146 333C146 517 258 630 411 630C507 630 582 597 606 474L634 480C627 546 622 601 619 636C586 643 510 665 426 665C230 665 44 552 44 321C44 122 191 -15 411 -15C491 -15 573 7 635 21C629 49 628 81 628 116V202C628 261 632 266 692 274V302Z" id="g190-72"></path> </g> <g transform="matrix(.0091,0,0,-0.0091,16.961,3.132)"> <use xlink:href="#g190-67"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,22.494,3.132)"> <path d="M614 175C564 76 510 21 408 21C256 21 146 149 146 336C146 488 235 629 402 629C510 629 570 586 597 480L626 488C620 541 614 582 606 638C578 643 510 665 429 665C206 665 44 527 44 316C44 157 153 -15 402 -15C474 -15 558 5 586 11C604 45 629 119 643 165L614 175Z" id="g190-68"></path> </g> <g transform="matrix(.0091,0,0,-0.0091,28.546,3.132)"> <path d="M46 650V622C120 617 128 613 128 525V125C128 42 120 34 40 28V0H311V28C221 34 212 39 212 124V281L286 262C297 261 316 261 331 263C429 275 526 338 526 468C526 533 501 579 462 609C422 638 364 650 293 650H46ZM212 559C212 588 215 600 223 606C230 613 251 618 279 618C361 618 430 572 430 464C430 337 350 302 285 302C252 302 225 309 212 314V559Z" id="g190-81"></path> </g> <g transform="matrix(.013,0,0,-0.013,34.229,0)"> <use xlink:href="#g113-41"></use> </g> <g transform="matrix(.013,0,0,-0.013,38.727,0)"> <path d="M181 342V451C133 431 89 419 40 411V388C98 381 102 377 102 311V104C102 38 95 32 33 26V0H263V26C186 32 181 38 181 104V287C203 343 235 372 261 372C277 372 289 366 304 352C310 346 318 345 330 350C349 359 362 379 362 399C362 422 338 449 304 449C256 449 213 393 183 342H181Z" id="g190-115"></path> </g> <g transform="matrix(.013,0,0,-0.013,43.568,0)"> <use xlink:href="#g113-42"></use> </g> <g transform="matrix(.013,0,0,-0.013,48.066,0)"> <path d="M368 703H309L44 -163H104L368 703Z" id="g113-48"></path> </g> <g transform="matrix(.013,0,0,-0.013,53.427,0)"> <path d="M687 650H462V622C543 612 549 605 530 547C498 447 422 252 372 126H370C302 298 229 492 204 563C188 607 191 615 262 622V650H17V622C77 616 93 608 122 534C180 389 262 172 329 -11H360C436 196 541 450 568 516C606 605 619 614 687 622V650Z" id="g190-87"></path> </g> <g transform="matrix(.0091,0,0,-0.0091,62.601,3.132)"> <use xlink:href="#g190-67"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,68.134,3.132)"> <use xlink:href="#g190-68"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,74.186,3.132)"> <use xlink:href="#g190-81"></use> </g> <g transform="matrix(.013,0,0,-0.013,79.869,0)"> <use xlink:href="#g113-41"></use> </g> <g transform="matrix(.013,0,0,-0.013,84.367,0)"> <use xlink:href="#g190-115"></use> </g> <g transform="matrix(.013,0,0,-0.013,89.208,0)"> <use xlink:href="#g113-42"></use> </g> </svg>大于1在各种介质（气体（1.15），水（1.14），乙腈（1.18），苯（1.19）和甲苯（1.16））确认该非共价键相互作用。的氢键的形成是由小的值的正值确认据svg height="9.39034pt" id="M25" style="vertical-align:-3.42943pt" version="1.1" viewbox="-0.0498162 -5.96091 7.13289 9.39034" width="7.13289pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g transform="matrix(.013,0,0,-0.013,0,0)"> <use xlink:href="#g113-239"></use> </g> </svg>和正值据svg height="15.0208pt" id="M26" style="vertical-align:-3.429399pt" version="1.1" viewbox="-0.0498162 -11.5914 34.9799 15.0208" width="34.9799pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g transform="matrix(.013,0,0,-0.013,0,0)"> <use xlink:href="#g113-156"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,8.337,-5.741)"> <use xlink:href="#g50-51"></use> </g> <g transform="matrix(.013,0,0,-0.013,13.284,0)"> <use xlink:href="#g113-239"></use> </g> <g transform="matrix(.013,0,0,-0.013,20.294,0)"> <use xlink:href="#g113-41"></use> </g> <g transform="matrix(.013,0,0,-0.013,24.792,0)"> <use xlink:href="#g113-115"></use> </g> <g transform="matrix(.013,0,0,-0.013,30.28,0)"> <use xlink:href="#g113-42"></use> </g> </svg>对H据sub>BCP.据/sub>(表据一种href="#supplementary-material-1">1s.据/一种>）.我们的数据在这两个参数和键距离之间表现出线性相关性（图据一种href="#supplementary-material-1">1s.据/一种>）在气相中进行。相关系数（据一世>R.据/一世><sup>2据/sup>)分别为0.98836、0.98096。这一趋势已在溶液阶段得到证实。例如在苯中，这些系数分别等于0.99951和0.99592。氢键距离与这两个拓扑参数的反比例关系表明，轨道重叠的衰减引起原子间距离的增加。如表所示据一种href="#supplementary-material-1">1s.据/一种>那HB strengths calculated in the 23.92–30.15 kJ/mol range are in agreement with that of normal HBs (8.36–41.8 kJ/mol) [据一种href="#B39">39.据/一种>］．据/p> <p>供体配体与Fe相互作用的性质据sup>2+据/sup>阳离子在据B.>Fe.据/B.><sup><b>2+据/B.></sup><b>拉...据/B.><sub><b>一世据/B.></sub>复合物已被使用表中列出的拓扑参数检测据一种href="//www.newsama.com/journals/bca/2020/2103239/tab2/" target="_blank">2据/一种>:电子密度(据一世>ρ据/一世>（据一世>R.据/一世>)),它的拉普拉斯算子据span class="nowrap"> <svg height="15.0208pt" id="M27" style="vertical-align:-3.429399pt" version="1.1" viewbox="-0.0498162 -11.5914 34.9799 15.0208" width="34.9799pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g transform="matrix(.013,0,0,-0.013,0,0)"> <use xlink:href="#g113-156"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,8.337,-5.741)"> <use xlink:href="#g50-51"></use> </g> <g transform="matrix(.013,0,0,-0.013,13.284,0)"> <use xlink:href="#g113-239"></use> </g> <g transform="matrix(.013,0,0,-0.013,20.294,0)"> <use xlink:href="#g113-41"></use> </g> <g transform="matrix(.013,0,0,-0.013,24.792,0)"> <use xlink:href="#g113-115"></use> </g> <g transform="matrix(.013,0,0,-0.013,30.28,0)"> <use xlink:href="#g113-42"></use> </g> </svg>那据/span>动能密度据span class="nowrap"> <svg height="11.5564pt" id="M28" style="vertical-align:-2.26807pt" version="1.1" viewbox="-0.0498162 -9.28833 23.5613 11.5564" width="23.5613pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g transform="matrix(.013,0,0,-0.013,0,0)"> <path d="M673 297H417L411 270C517 261 522 258 506 183L487 92C476 38 428 19 360 19C207 19 123 132 123 287C123 472 243 631 441 631C557 631 617 583 617 469L647 472C650 545 655 604 658 632C625 643 554 666 467 666C201 666 23 502 23 278C23 90 156 -16 339 -16C410 -16 501 6 569 24C566 43 567 70 573 101L589 183C604 259 607 262 667 271L673 297Z" id="g113-72"></path> </g> <g transform="matrix(.013,0,0,-0.013,8.892,0)"> <use xlink:href="#g113-41"></use> </g> <g transform="matrix(.013,0,0,-0.013,13.39,0)"> <use xlink:href="#g113-115"></use> </g> <g transform="matrix(.013,0,0,-0.013,18.878,0)"> <use xlink:href="#g113-42"></use> </g> </svg>那据/span>潜在的能量密度据span class="nowrap"> <svg height="11.5564pt" id="M29" style="vertical-align:-2.26807pt" version="1.1" viewbox="-0.0498162 -9.28833 23.8875 11.5564" width="23.8875pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g transform="matrix(.013,0,0,-0.013,0,0)"> <path d="M697 650H468L461 623L492 619C539 613 547 605 518 546C481 471 367 264 278 116H276C239 278 197 500 186 567C180 604 185 613 226 619L252 623L260 650H24L17 623C78 617 92 613 108 533L216 -11H247C365 200 515 462 560 529C616 612 624 615 689 623L697 650Z" id="g113-87"></path> </g> <g transform="matrix(.013,0,0,-0.013,9.224,0)"> <use xlink:href="#g113-41"></use> </g> <g transform="matrix(.013,0,0,-0.013,13.722,0)"> <use xlink:href="#g113-115"></use> </g> <g transform="matrix(.013,0,0,-0.013,19.21,0)"> <use xlink:href="#g113-42"></use> </g> </svg>那据/span>电子的总能量（据一世>H据/一世>（据一世>R.据/一世>），以及金属 - 配体键的椭圆率（据一世>ɛ据/一世>））在它们的键临界点（BCP）。BCP的为配位键的电子密度是发现在范围内变化：0.069-0.111埃据sup>'据/sup>那0.。11.9.-0.。33.0. Å据sup>'据/sup>和0.049-0.330据sup>'据/sup>，分别为据B.>K.据/B.><sup><b>2据/B.></sup><b>- （O.据/B.><sub><b>1据/B.></sub><b>阿,据/B.><sub><b>2据/B.></sub><b>）据/B.>那据B.>K.据/B.><sup><b>2据/B.></sup><b>- （O.据/B.><sub><b>一世据/B.></sub><b>o）据/B.>和据B.>K.据/B.><sup><b>3.据/B.></sup><b>- （O.据/B.><sub><b>一世据/B.></sub><b>，C = C）据/B.>：据一世>一世据/一世>= 2, 3。调查结果的表格据一种href="//www.newsama.com/journals/bca/2020/2103239/tab2/" target="_blank">2据/一种>证明了电子密度的拉普拉斯的值是统一的，除了据B.>阿拉巴马州据/B.><sub><b>52.据/B.></sub>复杂的。这意味着电子密度的收缩的卓越相互作用据一世>ρ据/一世>(r)向每个原子核。因此，平行梯度和曲率据一世>ρ据/一世>(r)是伟大的。斥力合力作用于原子核。值得一提的是据一世>ρ据/一世>的铁 - O（r）的值据sub>一世据/sub>（据一世>一世据/一世> = 2, 3) bonds are higher than those Fe–C in the case of据B.>K.据/B.><sup><b>3.据/B.></sup><b>- （O.据/B.><sub><b>2据/B.></sub><b>，C = C）据/B.>和据B.>K.据/B.><sup><b>3.据/B.></sup><b>- （O.据/B.><sub><b>3.据/B.></sub><b>，c = c）据/B.>配位模式，支持后者的键距离最大的事实。据/p> <div class="floats-partial-section partial-other-wrapper" data-section="tab2"> <div class="floats-partial-content fig-content-tab2"> <table class="table-group" id="tab2"> <tbody> <tr> <td> <table class="table"> <tbody> <tr> <td class="thead-hr" colspan="13"> <hr></td> </tr> <tr class="thead"> <td class="align_left">复合物据/td> <td class="align_center"><b>配件...... FE.据/B.><sup><b>2+据/B.></sup><b>分离据/B.>距离（Å）据/td> <td class="align_center">Q / E.据/td> <td class="align_center"><i>E.据/一世><sub>㈡据/sub></td> <td class="align_center"> <svg height="12.7178pt" id="M30" style="vertical-align:-3.42947pt" version="1.1" viewbox="-0.0498162 -9.28833 21.6692 12.7178" width="21.6692pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g transform="matrix(.013,0,0,-0.013,0,0)"> <path d="M516 277C516 378 460 448 376 448C335 448 288 434 240 401C158 345 127 277 107 159C53 -161 38 -221 23 -247L28 -261C43 -260 95 -250 114 -226C122 -216 129 -199 146 -75C152 -29 157 0 164 31C182 9 206 -12 237 -12C267 -12 325 8 376 46C451 102 516 179 516 277ZM432 259C432 134 366 40 259 40C236 40 204 48 171 76L195 203C219 327 253 400 326 400C398 400 432 336 432 259Z"></path> </g> <g transform="matrix(.013,0,0,-0.013,7.01,0)"> <path d="M300 -147C201 -63 143 98 143 270S200 602 300 686L282 710C136 610 70 450 70 271V270C70 89 136 -72 282 -170L300 -147Z"></path> </g> <g transform="matrix(.013,0,0,-0.013,11.508,0)"> <path d="M393 379C402 394 400 411 393 422C384 437 365 448 348 448C301 448 237 372 186 285H182L193 335C210 408 205 448 178 448C150 448 80 402 29 344L45 321C80 355 114 373 122 373C128 373 130 365 124 330C106 228 76 98 50 -5L57 -12C82 -5 112 3 132 6L172 203C196 256 234 304 254 329C275 355 293 367 306 367C318 367 330 360 342 348C347 343 355 343 365 350S386 367 393 379Z"></path> </g> <g transform="matrix(.013,0,0,-0.013,16.996,0)"> <path d="M275 270C275 450 212 609 64 710L45 686C145 604 203 442 203 270S147 -63 45 -147L64 -170C213 -68 275 89 275 270Z"></path> </g> </svg>（AU）据/td> <td class="align_center"> <svg height="15.0208pt" id="M31" style="vertical-align:-3.429399pt" version="1.1" viewbox="-0.0498162 -11.5914 34.9799 15.0208" width="34.9799pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g transform="matrix(.013,0,0,-0.013,0,0)"> <path d="M599 626V650H42V626L303 -15L331 -7L599 626ZM535 600L339 111L145 600H535Z"></path> </g> <g transform="matrix(.0091,0,0,-0.0091,8.337,-5.741)"> <path d="M414 144C384 79 371 75 317 75H135L276 221C367 316 408 376 408 465C408 570 327 635 237 635C179 635 131 609 100 575L42 494L67 471C94 510 138 565 205 565C277 565 321 517 321 435C321 348 258 270 195 195C146 137 88 81 33 26V0H411C423 44 433 88 446 135L414 144Z"></path> </g> <g transform="matrix(.013,0,0,-0.013,13.284,0)"> <path d="M516 277C516 378 460 448 376 448C335 448 288 434 240 401C158 345 127 277 107 159C53 -161 38 -221 23 -247L28 -261C43 -260 95 -250 114 -226C122 -216 129 -199 146 -75C152 -29 157 0 164 31C182 9 206 -12 237 -12C267 -12 325 8 376 46C451 102 516 179 516 277ZM432 259C432 134 366 40 259 40C236 40 204 48 171 76L195 203C219 327 253 400 326 400C398 400 432 336 432 259Z"></path> </g> <g transform="matrix(.013,0,0,-0.013,20.294,0)"> <path d="M300 -147C201 -63 143 98 143 270S200 602 300 686L282 710C136 610 70 450 70 271V270C70 89 136 -72 282 -170L300 -147Z"></path> </g> <g transform="matrix(.013,0,0,-0.013,24.792,0)"> <path d="M393 379C402 394 400 411 393 422C384 437 365 448 348 448C301 448 237 372 186 285H182L193 335C210 408 205 448 178 448C150 448 80 402 29 344L45 321C80 355 114 373 122 373C128 373 130 365 124 330C106 228 76 98 50 -5L57 -12C82 -5 112 3 132 6L172 203C196 256 234 304 254 329C275 355 293 367 306 367C318 367 330 360 342 348C347 343 355 343 365 350S386 367 393 379Z"></path> </g> <g transform="matrix(.013,0,0,-0.013,30.28,0)"> <path d="M275 270C275 450 212 609 64 710L45 686C145 604 203 442 203 270S147 -63 45 -147L64 -170C213 -68 275 89 275 270Z"></path> </g> </svg>（AU）据/td> <td class="align_center"> <svg height="11.5564pt" id="M32" style="vertical-align:-2.26807pt" version="1.1" viewbox="-0.0498162 -9.28833 25.5969 11.5564" width="25.5969pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g transform="matrix(.013,0,0,-0.013,0,0)"> <path d="M828 650H570L564 622C646 614 650 609 634 524L604 366H253L281 524C296 608 308 615 382 622L388 650H132L126 622C211 615 214 609 198 524L121 122C106 42 102 35 23 28L17 0H276L282 28C196 35 191 40 206 122L243 324H597L559 123C544 42 537 35 452 28L446 0H710L716 28C632 35 628 43 643 122L719 524C735 610 741 615 822 622L828 650Z"></path> </g> <g transform="matrix(.013,0,0,-0.013,10.923,0)"> <path d="M300 -147C201 -63 143 98 143 270S200 602 300 686L282 710C136 610 70 450 70 271V270C70 89 136 -72 282 -170L300 -147Z"></path> </g> <g transform="matrix(.013,0,0,-0.013,15.421,0)"> <path d="M393 379C402 394 400 411 393 422C384 437 365 448 348 448C301 448 237 372 186 285H182L193 335C210 408 205 448 178 448C150 448 80 402 29 344L45 321C80 355 114 373 122 373C128 373 130 365 124 330C106 228 76 98 50 -5L57 -12C82 -5 112 3 132 6L172 203C196 256 234 304 254 329C275 355 293 367 306 367C318 367 330 360 342 348C347 343 355 343 365 350S386 367 393 379Z"></path> </g> <g transform="matrix(.013,0,0,-0.013,20.909,0)"> <path d="M275 270C275 450 212 609 64 710L45 686C145 604 203 442 203 270S147 -63 45 -147L64 -170C213 -68 275 89 275 270Z"></path> </g> </svg>（千焦/摩尔）据/td> <td class="align_center"> <svg height="11.5564pt" id="M33" style="vertical-align:-2.26807pt" version="1.1" viewbox="-0.0498162 -9.28833 23.5613 11.5564" width="23.5613pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g transform="matrix(.013,0,0,-0.013,0,0)"> <path d="M673 297H417L411 270C517 261 522 258 506 183L487 92C476 38 428 19 360 19C207 19 123 132 123 287C123 472 243 631 441 631C557 631 617 583 617 469L647 472C650 545 655 604 658 632C625 643 554 666 467 666C201 666 23 502 23 278C23 90 156 -16 339 -16C410 -16 501 6 569 24C566 43 567 70 573 101L589 183C604 259 607 262 667 271L673 297Z"></path> </g> <g transform="matrix(.013,0,0,-0.013,8.892,0)"> <path d="M300 -147C201 -63 143 98 143 270S200 602 300 686L282 710C136 610 70 450 70 271V270C70 89 136 -72 282 -170L300 -147Z"></path> </g> <g transform="matrix(.013,0,0,-0.013,13.39,0)"> <path d="M393 379C402 394 400 411 393 422C384 437 365 448 348 448C301 448 237 372 186 285H182L193 335C210 408 205 448 178 448C150 448 80 402 29 344L45 321C80 355 114 373 122 373C128 373 130 365 124 330C106 228 76 98 50 -5L57 -12C82 -5 112 3 132 6L172 203C196 256 234 304 254 329C275 355 293 367 306 367C318 367 330 360 342 348C347 343 355 343 365 350S386 367 393 379Z"></path> </g> <g transform="matrix(.013,0,0,-0.013,18.878,0)"> <path d="M275 270C275 450 212 609 64 710L45 686C145 604 203 442 203 270S147 -63 45 -147L64 -170C213 -68 275 89 275 270Z"></path> </g> </svg>（千焦/摩尔）据/td> <td class="align_center"> <svg height="11.5564pt" id="M34" style="vertical-align:-2.26807pt" version="1.1" viewbox="-0.0498162 -9.28833 23.8875 11.5564" width="23.8875pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g transform="matrix(.013,0,0,-0.013,0,0)"> <path d="M697 650H468L461 623L492 619C539 613 547 605 518 546C481 471 367 264 278 116H276C239 278 197 500 186 567C180 604 185 613 226 619L252 623L260 650H24L17 623C78 617 92 613 108 533L216 -11H247C365 200 515 462 560 529C616 612 624 615 689 623L697 650Z"></path> </g> <g transform="matrix(.013,0,0,-0.013,9.224,0)"> <path d="M300 -147C201 -63 143 98 143 270S200 602 300 686L282 710C136 610 70 450 70 271V270C70 89 136 -72 282 -170L300 -147Z"></path> </g> <g transform="matrix(.013,0,0,-0.013,13.722,0)"> <path d="M393 379C402 394 400 411 393 422C384 437 365 448 348 448C301 448 237 372 186 285H182L193 335C210 408 205 448 178 448C150 448 80 402 29 344L45 321C80 355 114 373 122 373C128 373 130 365 124 330C106 228 76 98 50 -5L57 -12C82 -5 112 3 132 6L172 203C196 256 234 304 254 329C275 355 293 367 306 367C318 367 330 360 342 348C347 343 355 343 365 350S386 367 393 379Z"></path> </g> <g transform="matrix(.013,0,0,-0.013,19.21,0)"> <path d="M275 270C275 450 212 609 64 710L45 686C145 604 203 442 203 270S147 -63 45 -147L64 -170C213 -68 275 89 275 270Z"></path> </g> </svg>（千焦/摩尔）据/td> <td class="align_center"><span style="width: 12.8362ptpx;"> <svg height="12.4698pt" id="M35" style="vertical-align:-3.18147pt" version="1.1" viewbox="-0.0498162 -9.28833 12.8362 12.4698" width="12.8362pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g transform="matrix(.013,0,0,-0.013,0,0)"> <path d="M529 97L508 118C475 75 449 58 438 58C428 58 421 66 415 104C393 234 374 403 364 496C345 670 307 712 254 712C220 712 174 691 153 669L161 645C176 653 194 658 206 658C237 658 261 640 278 562C287 522 290 483 293 434C223 269 110 105 23 9L32 -12C59 -6 85 0 108 7C152 64 251 252 300 366C307 297 315 221 337 82C346 24 363 -12 393 -12C425 -12 475 13 529 97Z"></path> </g> <g transform="matrix(.0091,0,0,-0.0091,7.761,3.132)"> <path d="M389 0V32C297 38 291 46 291 118V635C234 613 175 595 109 583V556L161 554C203 552 207 547 207 497V118C207 46 201 38 110 32V0H389Z"></path> </g> </svg></span></td> <td class="align_center"><span style="width: 12.8362ptpx;"> <svg height="12.4698pt" id="M36" style="vertical-align:-3.18147pt" version="1.1" viewbox="-0.0498162 -9.28833 12.8362 12.4698" width="12.8362pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g transform="matrix(.013,0,0,-0.013,0,0)"> <path d="M529 97L508 118C475 75 449 58 438 58C428 58 421 66 415 104C393 234 374 403 364 496C345 670 307 712 254 712C220 712 174 691 153 669L161 645C176 653 194 658 206 658C237 658 261 640 278 562C287 522 290 483 293 434C223 269 110 105 23 9L32 -12C59 -6 85 0 108 7C152 64 251 252 300 366C307 297 315 221 337 82C346 24 363 -12 393 -12C425 -12 475 13 529 97Z"></path> </g> <g transform="matrix(.0091,0,0,-0.0091,7.761,3.132)"> <path d="M414 144C384 79 371 75 317 75H135L276 221C367 316 408 376 408 465C408 570 327 635 237 635C179 635 131 609 100 575L42 494L67 471C94 510 138 565 205 565C277 565 321 517 321 435C321 348 258 270 195 195C146 137 88 81 33 26V0H411C423 44 433 88 446 135L414 144Z"></path> </g> </svg></span></td> <td class="align_center"><span style="width: 12.8362ptpx;"> <svg height="12.5794pt" id="M37" style="vertical-align:-3.29107pt" version="1.1" viewbox="-0.0498162 -9.28833 12.8362 12.5794" width="12.8362pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g transform="matrix(.013,0,0,-0.013,0,0)"> <path d="M529 97L508 118C475 75 449 58 438 58C428 58 421 66 415 104C393 234 374 403 364 496C345 670 307 712 254 712C220 712 174 691 153 669L161 645C176 653 194 658 206 658C237 658 261 640 278 562C287 522 290 483 293 434C223 269 110 105 23 9L32 -12C59 -6 85 0 108 7C152 64 251 252 300 366C307 297 315 221 337 82C346 24 363 -12 393 -12C425 -12 475 13 529 97Z"></path> </g> <g transform="matrix(.0091,0,0,-0.0091,7.761,3.132)"> <path d="M290 377C321 398 342 415 358 430C378 450 389 473 389 502C389 578 329 635 238 635H237C184 635 137 610 109 578L64 515L88 493C112 529 154 573 208 573S303 542 303 482C303 409 233 370 141 341L149 308C165 313 190 319 215 319C272 319 341 283 341 193C342 98 292 43 222 43C163 43 122 72 96 94C88 101 79 100 70 94C61 87 47 73 46 60C44 47 48 37 62 23C76 10 118 -12 165 -12C238 -12 430 62 430 223C430 297 379 359 290 375V377Z"></path> </g> </svg></span></td> <td class="align_center"><i>ɛ据/一世></td> </tr> <tr> <td class="thead-hr" colspan="13"> <hr></td> </tr> <tr> <td class="align_left"><b>K.据/B.><sup><b>2据/B.></sup><b>- o据/B.><sub><b>1据/B.></sub><b>阿,据/B.><sub><b>2据/B.></sub></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> </tr> <tr> <td class="align_left"><b>阿拉巴马州据/B.><sub><b>2据/B.></sub></td> <td class="align_center">1.908据B.R.>1.981据/td> <td class="align_center">1.432据B.R.><b>1.422据/B.></td> <td class="align_center">-1876.9据B.R.>-据/td> <td class="align_center">0.0880据B.R.>0.0690据/td> <td class="align_center">0.618据B.R.>0.486据/td> <td class="align_center">−6.120据B.R.>5.970据/td> <td class="align_center">411.805据B.R.>313.125据/td> <td class="align_center">−417.924据B.R.>-307.151据/td> <td class="align_center">-0.0447据B.R.>0.6175据/td> <td class="align_center">0.7587据B.R.>-0.0458.据/td> <td class="align_center">-0.0959据B.R.>-0.0855.据/td> <td class="align_center">1.146224据B.R.>0.866129据/td> </tr> <tr> <td class="align_left"><b>阿拉巴马州据/B.><sub><b>3.据/B.></sub></td> <td class="align_center">1.843据B.R.>1.921据/td> <td class="align_center">1.008据/td> <td class="align_center">−976.6据/td> <td class="align_center">0.1090据B.R.>0.0860.据/td> <td class="align_center">0.720据B.R.>0.564据/td> <td class="align_center">-36.700据B.R.>-10.430据/td> <td class="align_center">509.125据B.R.>380.935据/td> <td class="align_center">-545.829据B.R.>-391.364.据/td> <td class="align_center">0.9478据B.R.>-0.0670据/td> <td class="align_center">-0.0820据B.R.>0.7692据/td> <td class="align_center">−0.1460据B.R.>-0.1377据/td> <td class="align_center">0.780231据B.R.>1.054578据/td> </tr> <tr> <td class="align_left"><b>阿拉巴马州据/B.><sub><b>4.据/B.></sub></td> <td class="align_center">1.835据B.R.>1.922据/td> <td class="align_center">1.027据B.R.><i>1.234据/一世></td> <td class="align_center">−956.6据/td> <td class="align_center">0.1110.据B.R.>0.0850.据/td> <td class="align_center">0.736据B.R.>0.561据/td> <td class="align_center">-41.019据B.R.>-9.506据/td> <td class="align_center">524.223据B.R.>377.715据/td> <td class="align_center">-565.243据B.R.>-387.221据/td> <td class="align_center">-0.0802据B.R.>0.7740据/td> <td class="align_center">0.9712据B.R.>-0.0712据/td> <td class="align_center">-0.1548.据B.R.>−0.1418据/td> <td class="align_center">0.930247据B.R.>0.991469.据/td> </tr> <tr> <td class="align_left"><b>阿拉巴马州据/B.><sub><b>5.据/B.></sub></td> <td class="align_center">1.844据B.R.>1.937据/td> <td class="align_center">0.990.据B.R.><b>-据/B.></td> <td class="align_center">-961.8据B.R.>-据/td> <td class="align_center">0.1070据B.R.>0.8010据/td> <td class="align_center">0.724据B.R.>0.544据/td> <td class="align_center">−33.340据B.R.>-3.618据/td> <td class="align_center">508.850据B.R.>360.761据/td> <td class="align_center">-542.190据B.R.>−364.380据/td> <td class="align_center">-0.0731据B.R.>0.7237据/td> <td class="align_center">0.9355据B.R.>0.0724据/td> <td class="align_center">-0.1380据B.R.>-0.1175据/td> <td class="align_center">0.887768据B.R.>0.890006据/td> </tr> <tr> <td class="align_left"><b>阿拉巴马州据/B.><sub><b>6.据/B.></sub></td> <td class="align_center">1.835据B.R.>1.922据/td> <td class="align_center">0.990.据B.R.><b>1.421.据/B.></td> <td class="align_center">-2558.1据B.R.>-据/td> <td class="align_center">0.1110.据B.R.>0.0840据/td> <td class="align_center">0.729据B.R.>0.573据/td> <td class="align_center">−39.050据B.R.>-6.510据/td> <td class="align_center">517.854据B.R.>382.941据/td> <td class="align_center">−556.905据B.R.>-389.454.据/td> <td class="align_center">0.9616据B.R.>-0.0658.据/td> <td class="align_center">-0.0791据B.R.>0.7581据/td> <td class="align_center">-0.1529.据B.R.>-0.1188据/td> <td class="align_center">0.932448据B.R.>0.804333据/td> </tr> <tr> <td class="align_left"><b>阿拉巴马州据/B.><sub><b>7.据/B.></sub></td> <td class="align_center">1.851据B.R.>1.947据/td> <td class="align_center">0.963据B.R.>-据/td> <td class="align_center">−2594.9据B.R.>-据/td> <td class="align_center">0.1050据B.R.>0.7700据/td> <td class="align_center">0.715据B.R.>0.536据/td> <td class="align_center">-28.530据B.R.>-0.129据/td> <td class="align_center">497.552据B.R.>351.920据/td> <td class="align_center">−526.082据B.R.>−352.048据/td> <td class="align_center">-0.0686.据B.R.>0.6933据/td> <td class="align_center">0.9111据B.R.>-0.5591据/td> <td class="align_center">-0.1280据B.R.>-0.1015据/td> <td class="align_center">0.866595据B.R.>0.815607据/td> </tr> <tr> <td class="align_left"><b>K.据/B.><sup><b>2据/B.></sup><b>-O据/B.><sub><b>2据/B.></sub><b>阿,据/B.></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> </tr> <tr> <td class="align_left"><b>阿拉巴马州据/B.><sub><b>52.据/B.></sub></td> <td class="align_center">1.786据B.R.>1.884据/td> <td class="align_center">0.767据B.R.><b>1.046.据/B.></td> <td class="align_center">-1151.2据B.R.>-据/td> <td class="align_center">0.2870据B.R.>0.3300据/td> <td class="align_center">-0.801据B.R.>-0.945据/td> <td class="align_center">-864.007据B.R.>-921.327据/td> <td class="align_center">337.436据B.R.>300.811据/td> <td class="align_center">-1200.786据B.R.>−1222.138据/td> <td class="align_center">0.3667据B.R.>0.3617据/td> <td class="align_center">−0.5037据B.R.>-0.7243.据/td> <td class="align_center">-0.6643据B.R.>-0.5828据/td> <td class="align_center">0.318769据B.R.>0.242798据/td> </tr> <tr> <td class="align_left"><b>K.据/B.><sup><b>2据/B.></sup><b>-O据/B.><sub><b>3.据/B.></sub><b>阿,据/B.></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> </tr> <tr> <td class="align_left"><b>阿拉巴马州据/B.><sub><b>53.据/B.></sub></td> <td class="align_center">1.808据B.R.>1.871据/td> <td class="align_center">0.839据B.R.><b>1.130据/B.></td> <td class="align_center">-1178.7据B.R.>-据/td> <td class="align_center">0.1190据B.R.>0.0980据/td> <td class="align_center">0.802据B.R.>0.662据/td> <td class="align_center">-53.830据B.R.>-19.278据/td> <td class="align_center">580.507据B.R.>454.053据/td> <td class="align_center">-634.338据B.R.>−473.331据/td> <td class="align_center">1.0499据B.R.><b>-0.1565.据/B.></td> <td class="align_center">−0.096据B.R.><b>-0.5406据/B.></td> <td class="align_center">-0.1518据B.R.>0.8729据/td> <td class="align_center">0.585220据B.R.>1.893919据/td> </tr> <tr> <td class="align_left"><b>K.据/B.><sup><b>3.据/B.></sup><b>- （O据/B.><sub><b>2据/B.></sub><b>，c = c）据/B.></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> </tr> <tr> <td class="align_left"><b>BLA据/B.><sub><b>1据/B.></sub></td> <td class="align_center">1.784据B.R.><b>2.004据/B.><br><i>2.038据/一世></td> <td class="align_center">0.618据B.R.><b>0.997据/B.><br><b>-据/B.></td> <td class="align_center">-20183.7据B.R.>-据B.R.>-据/td> <td class="align_center">0.1320.据B.R.><b>0.1070据/B.><br><i>0.0960.据/一世></td> <td class="align_center">0.764据B.R.><b>0.245据/B.><br><i>0.2576据/一世></td> <td class="align_center">-86.608据B.R.><b>−93.192据/B.><br><i>-73.442据/一世></td> <td class="align_center">588.395据B.R.><b>253.906据/B.><br><i>242.528据/一世></td> <td class="align_center">-675.003.据B.R.><b>-347.099据/B.><br><i>−315.969据/一世></td> <td class="align_center">1.1899据B.R.><b>-0.1017据/B.><br><i>-0.1015据/一世></td> <td class="align_center">-0.2043据B.R.><b>0.4728据/B.><br><i>0.4260.据/一世></td> <td class="align_center">−0.2212据B.R.><b>-0.1263据/B.><br><i>-0.0669.据/一世></td> <td class="align_center">0.082728据B.R.><b>0.241748据/B.><br><i>0.516271.据/一世></td> </tr> <tr> <td class="align_left"><b>BLA据/B.><sub><b>2据/B.></sub></td> <td class="align_center">2.053据B.R.><b>1.980据/B.></td> <td class="align_center">0.674据B.R.><b>1.002据/B.><br><i>0.820.据/一世></td> <td class="align_center">−941.0据B.R.>-据B.R.>-据/td> <td class="align_center">0.0527据B.R.><b>0.1139据/B.><br>-据/td> <td class="align_center">0.429据B.R.><b>0.3026据/B.><br>-据/td> <td class="align_center">-17.738据B.R.><b>-10.454据/B.><br>-据/td> <td class="align_center">263.930据B.R.><b>303.147据/B.><br>-据/td> <td class="align_center">−246.192据B.R.><b>−407.689据/B.><br>-据/td> <td class="align_center">0.4645据B.R.><b>−0.1129据/B.><br>-据/td> <td class="align_center">-0.0233.据B.R.><b>0.5230据/B.><br>-据/td> <td class="align_center">-0.0121据B.R.><b>-0.1075据/B.><br>-据/td> <td class="align_center">0.919931.据B.R.><b>0.049950据/B.><br>-据/td> </tr> <tr> <td class="align_left"><b>BLA据/B.><sub><b>3.据/B.></sub></td> <td class="align_center">1.772据B.R.><b>2.039据/B.><br><i>1.981据/一世></td> <td class="align_center">0.538据B.R.><b>-据/B.><br><b>-据/B.></td> <td class="align_center">−1105.1据B.R.>-据B.R.>-据/td> <td class="align_center">0.1389据B.R.><b>0.1022据/B.><br><i>0.1179.据/一世></td> <td class="align_center">0.7834据B.R.>0.2961据B.R.>0.2555据/td> <td class="align_center">−100.780据B.R.>-80.968据B.R.>-115.288据/td> <td class="align_center">614.954据B.R.>275.341据B.R.>282.988据/td> <td class="align_center">−715.734据B.R.>−356.309据B.R.>-398.276据/td> <td class="align_center">1.2696据B.R.>−0.0569据B.R.>−0.1461据/td> <td class="align_center">-0.2022据B.R.>0.4603据B.R.>0.5267据/td> <td class="align_center">-0.2840据B.R.>-0.1072据B.R.>-0.1251据/td> <td class="align_center">0.404762据B.R.>0.883927据B.R.>0.168423据/td> </tr> <tr> <td class="align_left"><b>BLA据/B.><sub><b>6.据/B.></sub></td> <td class="align_center">1.918据B.R.>1.919.据B.R.>2.325据/td> <td class="align_center">0.607据B.R.><b>-据/B.><br><b>-据/B.></td> <td class="align_center">−2612.5据B.R.>-据/td> <td class="align_center">0.0885据B.R.>0.1343据/td> <td class="align_center">0.5752据B.R.>0.2583据/td> <td class="align_center">-11.925据B.R.>-148.704据/td> <td class="align_center">389.493据B.R.>318.259据/td> <td class="align_center">-401.418据B.R.>-466.963据/td> <td class="align_center">0.7561据B.R.>−0.1922据/td> <td class="align_center">-0.1154据B.R.>0.6103据/td> <td class="align_center">−0.6549据B.R.>−0.1598据/td> <td class="align_center">0.762316据B.R.>0.202276据/td> </tr> <tr> <td class="align_left"><b>BLA据/B.><sub><b>7.据/B.></sub></td> <td class="align_center">1.808据B.R.>2.119据B.R.>2.025据/td> <td class="align_center">0.521据B.R.><b>0.843据/B.><br><b>-据/B.></td> <td class="align_center">-105952.8据B.R.>-据B.R.>-据/td> <td class="align_center">0.1264据B.R.>0.8184据B.R.>0.1015据/td> <td class="align_center">0.6941据B.R.>0.2114据B.R.>0.1803据/td> <td class="align_center">−77.219据B.R.>-52.574据B.R.>−87.858据/td> <td class="align_center">532.792据B.R.>191.359据B.R.>206.175据/td> <td class="align_center">−610.011据B.R.>-243.933据B.R.>−294.033据/td> <td class="align_center">1.1400据B.R.>-0.6246据B.R.>-0.1288据/td> <td class="align_center">-0.1991.据B.R.>0.3506据B.R.>0.4422据/td> <td class="align_center">-0.2468据B.R.>-0.0767据B.R.>−0.1331据/td> <td class="align_center">0.239906据B.R.>0.228563据B.R.>0.032791据/td> </tr> <tr> <td class="align_left"><b>K.据/B.><sup><b>2据/B.></sup><b>- （O据/B.><sub><b>3.据/B.></sub><b>，c = c）据/B.></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> <td class="align_left"></td> </tr> <tr> <td class="align_left"><b>CLA据/B.><sub><b>1据/B.></sub></td> <td class="align_center">1.799据B.R.>2.003据B.R.>2.040据/td> <td class="align_center">0.618据B.R.><b>0.967据/B.><br><b>-据/B.></td> <td class="align_center">-1152.30据B.R.>-据B.R.>-据/td> <td class="align_center">0.1240据B.R.>0.1078据B.R.>0.0965据/td> <td class="align_center">0.7783据B.R.>0.2088据B.R.>0.2382据/td> <td class="align_center">-69.056.据B.R.>-95.037据B.R.>-74.481据/td> <td class="align_center">579.899据B.R.>232.059据B.R.>230.842据/td> <td class="align_center">−648.955据B.R.>−327.097据B.R.>-305.323据/td> <td class="align_center">1.1161据B.R.>-0.1074据B.R.>-0.1079据/td> <td class="align_center">-0.2081据B.R.>0.4731据B.R.>0.4266据/td> <td class="align_center">−0.1297据B.R.>−0.1570据B.R.>-0.0805据/td> <td class="align_center">0.603944.据B.R.>0.462709据B.R.>0.341246据/td> </tr> <tr> <td class="align_left"><b>CLA据/B.><sub><b>2据/B.></sub></td> <td class="align_center">1.788据B.R.>2.156据B.R.>2.119据/td> <td class="align_center">1.016据B.R.><b>1.046.据/B.><br><i>0.848据/一世></td> <td class="align_center">-1101.3据B.R.>-据B.R.>-据/td> <td class="align_center">0.1303.据B.R.>0.0759据B.R.>0.0840据/td> <td class="align_center">0.8045据B.R.>0.1458据B.R.>0.1610据/td> <td class="align_center">-81.455.据B.R.>-48.375.据B.R.>-61.404据/td> <td class="align_center">609.483据B.R.>144.063据B.R.>167.050据/td> <td class="align_center">−690.936据B.R.>−192.437据B.R.>−228.454据/td> <td class="align_center">0.1162据B.R.>-0.0663据B.R.>-0.1038据/td> <td class="align_center">-0.1942据B.R.>0.3069据B.R.>0.3440.据/td> <td class="align_center">-0.1638据B.R.>-0.9477.据B.R.>-0.0792据/td> <td class="align_center">0.185365据B.R.>0.428508据B.R.>0.311229据/td> </tr> <tr> <td class="align_left"><b>CLA据/B.><sub><b>3.据/B.></sub></td> <td class="align_center">1.794据B.R.>2.037据B.R.>1.984据/td> <td class="align_center">0.513据B.R.><b>-据/B.><br><b>-据/B.></td> <td class="align_center">-1118.3据B.R.>-据B.R.>-据/td> <td class="align_center">0.1267据B.R.>0.1012据B.R.>0.1175据/td> <td class="align_center">0.782据B.R.>0.286据B.R.>0.245据/td> <td class="align_center">-74.266据B.R.>-79.636据B.R.>-114.417据/td> <td class="align_center">587.632据B.R.>267.377据B.R.>275.450据/td> <td class="align_center">-661.899据B.R.>-347.013据B.R.>-389.866.据/td> <td class="align_center">1.1585据B.R.>-0.0544据B.R.>-0.1450据/td> <td class="align_center">-0.1937.据B.R.>0.4481据B.R.>0.5182据/td> <td class="align_center">-0.1827据B.R.>-0.1076据B.R.>-0.1269据/td> <td class="align_center">0.060095据B.R.>0.976210据B.R.>0.150727据/td> </tr> <tr> <td class="align_left"><b>CLA据/B.><sub><b>6.据/B.></sub></td> <td class="align_center">1.865据B.R.>2.080据B.R.>2.098据/td> <td class="align_center">0.948据B.R.><b>-据/B.><br><b>-据/B.></td> <td class="align_center">-1198.5据B.R.>-据B.R.>-据/td> <td class="align_center">0.1046据B.R.>0.0910据B.R.>0.0858据/td> <td class="align_center">0.6198据B.R.>0.2369据B.R.>0.2252据/td> <td class="align_center">−35.057据B.R.>-65.729据B.R.>-58.587据/td> <td class="align_center">441.884据B.R.>221.198据B.R.>206.406据/td> <td class="align_center">-476.941.据B.R.>-286.927据B.R.>-264.993.据/td> <td class="align_center">0.9067据B.R.>-0.0935据B.R.>−0.1007据/td> <td class="align_center">−0.1091据B.R.>0.3927据B.R.>0.3712据/td> <td class="align_center">-0.1778据B.R.>-0.6229据B.R.>-0.0453据/td> <td class="align_center">0.630515据B.R.>0.501621据B.R.>1.223375据/td> </tr> <tr> <td class="align_left"><b>CLA据/B.><sub><b>7.据/B.></sub></td> <td class="align_center">1.821据B.R.>2.083据B.R.>2.014据/td> <td class="align_center">0.521据B.R.><b>0.521据/B.><br><i>1.062据/一世></td> <td class="align_center">-105980.9据B.R.>-据B.R.>-据/td> <td class="align_center">0.1171据B.R.>0.0491据B.R.>0.0887据/td> <td class="align_center">0.6875据B.R.>0.1972据B.R.>0.2172据/td> <td class="align_center">-57.602据B.R.>−17.174据B.R.>-62.854据/td> <td class="align_center">508.853据B.R.>146.584据B.R.>205.422据/td> <td class="align_center">−566.455据B.R.>-163.758据B.R.>−268.275据/td> <td class="align_center">1.0486据B.R.>-0.0464.据B.R.>-0.7478.据/td> <td class="align_center">-0.2032据B.R.>-0.0677.据B.R.>0.3783据/td> <td class="align_center">−0.1579据B.R.>0.3113据B.R.>-0.8634据/td> <td class="align_center">0.287284据B.R.>0.458724据B.R.>0.154464据/td> </tr> <tr class="table-tr"> <td colspan="13"> <hr class="tbody-hr"></td> </tr> </tbody> </table></td> </tr> </tbody> </table> </div> <div class="floats-partial-footer"> <div class="floats-partial-caption"> <span class="caption-text">表2.据/span> <a aria-label="full view" class="caption-partial-url" href="//www.newsama.com/journals/bca/2020/2103239/tab2/" title="" target="_blank"></a> </div> <div class="floats-partial-caption-text"> 配体的价值... Fe据sup>2+据/sup>距离，NBO电荷携带用Fe据sup>2+据/sup>配体的阳离子和拓扑参数... Fe据sup>2+据/sup>在B3LYP / 6-311 ++ G（d，ρ）（与X粗体数字...铁相互作用据sup>2+据/sup>互动和与Y关联⋯Fe低的斜体数字据sup>2+据/sup>交互）。据/div> </div> </div> <p>计算出的平均比据svg height="12.5977pt" id="M38" style="vertical-align:-3.30937pt" version="1.1" viewbox="-0.0498162 -9.28833 93.9167 12.5977" width="93.9167pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g transform="matrix(.013,0,0,-0.013,0,0)"> <use xlink:href="#g117-33"></use> </g> <g transform="matrix(.013,0,0,-0.013,7.631,0)"> <use xlink:href="#g190-72"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,16.961,3.132)"> <use xlink:href="#g190-67"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,22.494,3.132)"> <use xlink:href="#g190-68"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,28.546,3.132)"> <use xlink:href="#g190-81"></use> </g> <g transform="matrix(.013,0,0,-0.013,34.229,0)"> <use xlink:href="#g113-41"></use> </g> <g transform="matrix(.013,0,0,-0.013,38.727,0)"> <use xlink:href="#g190-115"></use> </g> <g transform="matrix(.013,0,0,-0.013,43.568,0)"> <use xlink:href="#g113-42"></use> </g> <g transform="matrix(.013,0,0,-0.013,48.066,0)"> <use xlink:href="#g113-48"></use> </g> <g transform="matrix(.013,0,0,-0.013,53.427,0)"> <use xlink:href="#g190-87"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,62.601,3.132)"> <use xlink:href="#g190-67"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,68.134,3.132)"> <use xlink:href="#g190-68"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,74.186,3.132)"> <use xlink:href="#g190-81"></use> </g> <g transform="matrix(.013,0,0,-0.013,79.869,0)"> <use xlink:href="#g113-41"></use> </g> <g transform="matrix(.013,0,0,-0.013,84.367,0)"> <use xlink:href="#g190-115"></use> </g> <g transform="matrix(.013,0,0,-0.013,89.208,0)"> <use xlink:href="#g113-42"></use> </g> </svg>= 0.9670, 0.8108，和0.8081的据B.>K.据/B.><sup><b>2据/B.></sup><b>- （O.据/B.><sub><b>1据/B.></sub><b>阿,据/B.><sub><b>2据/B.></sub><b>）据/B.>那据B.>K.据/B.><sup><b>3.据/B.></sup><b>- （O.据/B.><sub><b>2据/B.></sub><b>，C = C），据/B.>和据B.>K.据/B.><sup><b>3.据/B.></sup><b>- （O.据/B.><sub><b>3.据/B.></sub><b>，c = c）据/B.>协调模式，分别。这些包括在0.5和1之间的比率接合到的低的值据svg height="12.7178pt" id="M39" style="vertical-align:-3.42947pt" version="1.1" viewbox="-0.0498162 -9.28833 21.6692 12.7178" width="21.6692pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g transform="matrix(.013,0,0,-0.013,0,0)"> <use xlink:href="#g113-239"></use> </g> <g transform="matrix(.013,0,0,-0.013,7.01,0)"> <use xlink:href="#g113-41"></use> </g> <g transform="matrix(.013,0,0,-0.013,11.508,0)"> <use xlink:href="#g113-115"></use> </g> <g transform="matrix(.013,0,0,-0.013,16.996,0)"> <use xlink:href="#g113-42"></use> </g> </svg>和集体正值据svg height="15.0208pt" id="M40" style="vertical-align:-3.429399pt" version="1.1" viewbox="-0.0498162 -11.5914 34.9799 15.0208" width="34.9799pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g transform="matrix(.013,0,0,-0.013,0,0)"> <use xlink:href="#g113-156"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,8.337,-5.741)"> <use xlink:href="#g50-51"></use> </g> <g transform="matrix(.013,0,0,-0.013,13.284,0)"> <use xlink:href="#g113-239"></use> </g> <g transform="matrix(.013,0,0,-0.013,20.294,0)"> <use xlink:href="#g113-41"></use> </g> <g transform="matrix(.013,0,0,-0.013,24.792,0)"> <use xlink:href="#g113-115"></use> </g> <g transform="matrix(.013,0,0,-0.013,30.28,0)"> <use xlink:href="#g113-42"></use> </g> </svg>表明在气相中的金属 - 配体键的共价部分性质。类似的结果已被Nkungli和Ghogomu通过结合铁的调查计算得到据sup>3+据/sup>阳离子（原卟啉IX），以4-甲氧基苯乙酮缩氨基硫脲）据一种href="#B40">40据/一种>］．基于价值观添加剂调查据svg height="12.5794pt" id="M41" style="vertical-align:-3.29107pt" version="1.1" viewbox="-0.0498162 -9.28833 46.8422 12.5794" width="46.8422pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g transform="matrix(.013,0,0,-0.013,0,0)"> <use xlink:href="#g113-41"></use> </g> <g transform="matrix(.013,0,0,-0.013,4.498,0)"> <path d="M162 -163V703H101V-163H162Z" id="g113-9"></path> </g> <g transform="matrix(.013,0,0,-0.013,7.917,0)"> <path d="M529 97L508 118C475 75 449 58 438 58C428 58 421 66 415 104C393 234 374 403 364 496C345 670 307 712 254 712C220 712 174 691 153 669L161 645C176 653 194 658 206 658C237 658 261 640 278 562C287 522 290 483 293 434C223 269 110 105 23 9L32 -12C59 -6 85 0 108 7C152 64 251 252 300 366C307 297 315 221 337 82C346 24 363 -12 393 -12C425 -12 475 13 529 97Z" id="g113-233"></path> </g> <g transform="matrix(.0091,0,0,-0.0091,15.678,3.132)"> <use xlink:href="#g50-50"></use> </g> <g transform="matrix(.013,0,0,-0.013,20.624,0)"> <use xlink:href="#g113-9"></use> </g> <g transform="matrix(.013,0,0,-0.013,24.043,0)"> <use xlink:href="#g113-48"></use> </g> <g transform="matrix(.013,0,0,-0.013,29.405,0)"> <use xlink:href="#g113-233"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,37.166,3.132)"> <use xlink:href="#g50-52"></use> </g> <g transform="matrix(.013,0,0,-0.013,42.112,0)"> <use xlink:href="#g113-42"></use> </g> </svg>BCP (据span class="nowrap"> <svg height="12.4698pt" id="M42" style="vertical-align:-3.18147pt" version="1.1" viewbox="-0.0498162 -9.28833 12.8362 12.4698" width="12.8362pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g transform="matrix(.013,0,0,-0.013,0,0)"> <use xlink:href="#g113-233"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,7.761,3.132)"> <use xlink:href="#g50-50"></use> </g> </svg>那据/span><span class="nowrap"> <svg height="12.4698pt" id="M43" style="vertical-align:-3.18147pt" version="1.1" viewbox="-0.0498162 -9.28833 15.0153 12.4698" width="15.0153pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g transform="matrix(.013,0,0,-0.013,2.179,0)"> <use xlink:href="#g113-233"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,9.94,3.132)"> <use xlink:href="#g50-51"></use> </g> </svg>那据/span>和据span class="nowrap"> <svg height="12.5794pt" id="M44" style="vertical-align:-3.29107pt" version="1.1" viewbox="-0.0498162 -9.28833 15.0153 12.5794" width="15.0153pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g transform="matrix(.013,0,0,-0.013,2.179,0)"> <use xlink:href="#g113-233"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,9.94,3.132)"> <use xlink:href="#g50-52"></use> </g> </svg>：据/span>特征值的Hessian矩阵的[据一种href="#B40">40据/一种>]）已经完成，以具有上型金属 - 配体结合相互作用的进一步定性信息。甲键临界点由一个正和两个负的特征值来表示。为了据B.>K.据/B.><sup><b>2据/B.></sup><b>- （O.据/B.><sub><b>2据/B.></sub><b>o）据/B.>协调模式，据svg height="12.5794pt" id="M45" style="vertical-align:-3.29107pt" version="1.1" viewbox="-0.0498162 -9.28833 46.8422 12.5794" width="46.8422pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g transform="matrix(.013,0,0,-0.013,0,0)"> <use xlink:href="#g113-41"></use> </g> <g transform="matrix(.013,0,0,-0.013,4.498,0)"> <use xlink:href="#g113-9"></use> </g> <g transform="matrix(.013,0,0,-0.013,7.917,0)"> <use xlink:href="#g113-233"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,15.678,3.132)"> <use xlink:href="#g50-50"></use> </g> <g transform="matrix(.013,0,0,-0.013,20.624,0)"> <use xlink:href="#g113-9"></use> </g> <g transform="matrix(.013,0,0,-0.013,24.043,0)"> <use xlink:href="#g113-48"></use> </g> <g transform="matrix(.013,0,0,-0.013,29.405,0)"> <use xlink:href="#g113-233"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,37.166,3.132)"> <use xlink:href="#g50-52"></use> </g> <g transform="matrix(.013,0,0,-0.013,42.112,0)"> <use xlink:href="#g113-42"></use> </g> </svg>范围从0.552到0.621的确认Fe的非共价性质的值据sup>2+据/sup>-ligand相互作用。与之相反据B.>K.据/B.><sup><b>2据/B.></sup><b>- （O.据/B.><sub><b>3.据/B.></sub><b>，c = c）据/B.>模式据svg height="12.5794pt" id="M46" style="vertical-align:-3.29107pt" version="1.1" viewbox="-0.0498162 -9.28833 68.0289 12.5794" width="68.0289pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g transform="matrix(.013,0,0,-0.013,0,0)"> <use xlink:href="#g113-41"></use> </g> <g transform="matrix(.013,0,0,-0.013,4.498,0)"> <use xlink:href="#g113-9"></use> </g> <g transform="matrix(.013,0,0,-0.013,7.917,0)"> <use xlink:href="#g113-233"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,15.678,3.132)"> <use xlink:href="#g50-50"></use> </g> <g transform="matrix(.013,0,0,-0.013,20.624,0)"> <use xlink:href="#g113-9"></use> </g> <g transform="matrix(.013,0,0,-0.013,24.043,0)"> <use xlink:href="#g113-48"></use> </g> <g transform="matrix(.013,0,0,-0.013,29.405,0)"> <use xlink:href="#g113-233"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,37.166,3.132)"> <use xlink:href="#g50-52"></use> </g> <g transform="matrix(.013,0,0,-0.013,42.112,0)"> <use xlink:href="#g113-42"></use> </g> <g transform="matrix(.013,0,0,-0.013,50.242,0)"> <path d="M512 230V281L75 514V456L453 256V254L75 55V-3L512 230Z" id="g117-92"></path> </g> <g transform="matrix(.013,0,0,-0.013,61.505,0)"> <use xlink:href="#g113-50"></use> </g> </svg>fe.据sup>2+据/sup>- o据sub>3.据/sub>（在几乎复合物）的相互作用：8605（据B.>CLA据/B.><sub><b>1据/B.></sub>），6341（据B.>CLA据/B.><sub><b>3.据/B.></sub>），5,100（据B.>CLA据/B.><sub><b>6.据/B.></sub>）和6641（据B.>CLA据/B.><sub><b>7.据/B.></sub>）.据/p> <p>因此，电子密度的浓度位于铁的配体原子之间据sup>2+据/sup>和后者。对于分析的所有互动，负值据svg height="11.5564pt" id="M47" style="vertical-align:-2.26807pt" version="1.1" viewbox="-0.0498162 -9.28833 25.5969 11.5564" width="25.5969pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g transform="matrix(.013,0,0,-0.013,0,0)"> <use xlink:href="#g113-73"></use> </g> <g transform="matrix(.013,0,0,-0.013,10.923,0)"> <use xlink:href="#g113-41"></use> </g> <g transform="matrix(.013,0,0,-0.013,15.421,0)"> <use xlink:href="#g113-115"></use> </g> <g transform="matrix(.013,0,0,-0.013,20.909,0)"> <use xlink:href="#g113-42"></use> </g> </svg>从我们的计算中获得，在键临界点处表现出电子密度的积累。债券的椭圆度最高值ɛ（据span class="nowrap"> <svg height="12.4698pt" id="M48" style="vertical-align:-3.18147pt" version="1.1" viewbox="-0.0498162 -9.28833 79.9858 12.4698" width="79.9858pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"> <g transform="matrix(.013,0,0,-0.013,0,0)"> <path d="M387 375C387 402 357 448 257 448C172 448 82 404 82 326C82 289 108 255 156 241V239C85 223 23 181 23 116C23 39 89 -12 182 -12C265 -12 336 31 378 91L361 114C320 73 269 47 216 47C157 47 115 82 115 137C115 191 160 219 218 219C243 219 262 218 272 217L304 259L302 266C295 265 281 264 255 264C195 264 163 294 163 335C163 377 200 416 249 416C293 416 321 389 329 342C331 332 335 329 341 329C355 329 387 352 387 375Z" id="g113-247"></path> </g> <g transform="matrix(.013,0,0,-0.013,8.963,0)"> <use xlink:href="#g117-34"></use> </g> <g transform="matrix(.013,0,0,-0.013,20.226,0)"> <use xlink:href="#g113-41"></use> </g> <g transform="matrix(.013,0,0,-0.013,24.724,0)"> <use xlink:href="#g113-233"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,32.485,3.132)"> <use xlink:href="#g50-50"></use> </g> <g transform="matrix(.013,0,0,-0.013,37.431,0)"> <use xlink:href="#g113-48"></use> </g> <g transform="matrix(.013,0,0,-0.013,42.792,0)"> <use xlink:href="#g113-233"></use> </g> <g transform="matrix(.0091,0,0,-0.0091,50.554,3.132)"> <use xlink:href="#g50-51"></use> </g> <g transform="matrix(.013,0,0,-0.013,55.5,0)"> <use xlink:href="#g113-42"></use> </g> <g transform="matrix(.013,0,0,-0.013,62.903,0)"> <use xlink:href="#g117-33"></use> </g> <g transform="matrix(.013,0,0,-0.013,73.44,0)"> <use xlink:href="#g113-50"></use> </g> </svg>）据/span>获得FE-O.据sub>3.据/sub>债券阿拉据sub>53.据/sub>复杂的((据一世>ɛ据/一世>= 1.893919)。据/p> <h5 id="sec3.4">3．4．电子转移机制据/h5> <p>由式(据一种href="#EEq3">3.据/一种>)和在各种介质中检验的孤立配体的库普曼定理列于表中据一种href="#supplementary-material-1">2s据/一种>。表的反省据一种href="#supplementary-material-1">2s据/一种>表示直接过程得到的IP值(库普曼定理[据一种href="#B31">31.据/一种>]）是在气相下。The difference in IP ranges from 58.362 to 137.224 kJ/mol. Similar observations have been found out for nonpolar solvent (benzene and toluene) with lower differences in IP: an average difference in IP is 32.451 and 27.367 kJ/mol, respectively, for benzene and toluene. Nonetheless, higher average differences in IP (155.622 and 135,733 for water and acetonitrile respectively) have been yielded in the benefit of that obtained from Koopman’s theorem. On the whole, we can conclude that the IP gap between results obtained from one procedure to another varies with the dielectric constant of the solvent. This may be attributed to the variation of the enthalpy of the solvation of the electron. Arbitrarily, we concentrate the further analysis of the antioxidant power of isolated ligand according to equation (据一种href="#EEq3">3.据/一种>）.从表格据一种href="#supplementary-material-1">2s据/一种>中，可以认为，在C的移位= C朝向的萘环的双键据B.>LA.据/B.><sub><b>1据/B.></sub>leads to a 9.84 kJ·mol据sup>-1据/sup>在IP下降（据B.>LA.据/B.><sub><b>2据/B.></sub>）.这可以归因于共轭体系的延伸。关联到π电子共轭此扩展先前已经显示在多酚deoxybenzoins的IP值[其影响据一种href="#B41">41.据/一种>］．最近，Li等人从实验上揭示了双键位置对2-苯基苯并呋喃抗氧化能力的影响[据一种href="#B42">42.据/一种>］．相反，替代两种甲基据B.>LA.据/B.><sub><b>1据/B.></sub>B.y bromide atoms provokes a 36.66 kJ/mol augmentation in IP (据B.>LA.据/B.><sub><b>3.据/B.></sub>）.在同样，C的饱和度= C双键的键据B.>LA.据/B.><sub><b>1据/B.></sub>导致46.70 kJ / mol IP增加（据B.>LA.据/B.><sub><b>4.据/B.></sub>）.此增强示出了该C = C的改进的抗氧化能力中的重要作用的两倍。这与增强的生物效应协议通过C = C键的陈[证实存在据一种href="#B43">43.据/一种>］．在IP的区别据B.>LA.据/B.><sub><b>2据/B.></sub>和据B.>LA.据/B.><sub><b>6.据/B.></sub>E.qual to 4.776 kJ/mol exhibits the effect of steric hindrance on antioxidant activity. The alteration of the antioxidant activity of some Schiff base ligands and their copper (II) complexes by this steric hindrance has been reviewed by Salga et al. [据一种href="#B44">44.据/一种>］．同样，Sun等。已经实验证明，黄酮类化合物的抗氧化活性分离自据一世>河北温和的菊花据/一世>是葡糖苷的空间位阻敏感[据一种href="#B45">45.据/一种>］．从表格据一种href="#supplementary-material-1">2s据/一种>那一世t should be observed that molecules with lower IP value than that of gallic acid (792.9 kJ/mol [据一种href="#B46">46.据/一种>]) and caffeic acid (762.9 kJ/mol) calculated at the same level of theory are据B.>LA.据/B.><sub><b>1据/B.></sub>那据B.>LA.据/B.><sub><b>2据/B.></sub>,据B.>LA.据/B.><sub><b>6.据/B.></sub>。此外，IP地址为据B.>LA.据/B.><sub><b>1－3据/B.></sub>和据B.>LA.据/B.><sub><b>6.据/B.></sub>低于气相和水中的抗坏血酸（804.000kJ / mol（气相）和517.484（水）kj / mol，在B3LYP / 6-311 ++ g（2d，2p）// b3lyp /6-31g（d，p）[据一种href="#B41">41.据/一种>］．总体上，这表示分子的更高的抗氧化能力（据B.>LA.据/B.><sub><b>1－3据/B.></sub>和据B.>LA.据/B.><sub><b>6.据/B.></sub><b>）据/B.>与这两个介质中的抗坏血酸相比。据/p> <p>在溶液相，IP值比匹配气相值低。The average differences between IP in gas and that in other media are equal to 267.611 kJ/mol (water), 253.931 kJ/mol (acetonitrile), 90.930 kJ/mol (benzene), and 97.808 kJ/mol (toluene). This demonstrates the sensitivity of the cation radical forms of isolated ligand (据B.>LA.据/B.><sub><b>一世据/B.></sub>），以不同的溶剂中使用的极性[据一种href="#B21">21.据/一种>那据一种href="#B47">47.据/一种>］．这可能归因于电子的溶剂化的焓的最低值。The increasing order of IP in media is water < acetonitrile < toluene < benzene < gas. From Table据一种href="#supplementary-material-1">2s据/一种>，计算的IPFE值表明，不管考虑的环境如何，SET机制都不是自发的。计算的知识产权据sub>C.据/sub>铁的值据sup>2+据/sup>在三个介质（气体，水，和苯）螯合物根据库普曼定理（如上所述）报道在表据一种href="#supplementary-material-1">3S.据/一种>。配合这个IPC值的那些自由配体的比较（表据一种href="#supplementary-material-1">2s据/一种>和据一种href="#supplementary-material-1">3S.据/一种>）显示的事实，前者的值大大提高。The difference in IP is in the following range: 107.934–712.718 (gas phase), 36.810–632.220 (acetonitrile), and 280.561–407.583 kJ/mol (benzene).据/p> <p>这是一个指示从所述电子提取据B.>Fe.据/B.><sup><b>2+据/B.></sup><b>拉...据/B.><sub><b>一世据/B.></sub>配合物比自由配体的配合物更困难。阳离子中电子的紧密结合据B.>Fe.据/B.><sup><b>2+据/B.></sup>复杂系统是类似于铁做的计算预测据sup>2+据/sup>-caffeic酸苯酯衍生物的复合物（在气相中）据一种href="#B48">48.据/一种>)和铁据sup>2+据/sup>- 滤油复合物（气体和DMSO溶剂相中）[据一种href="#B24">24.据/一种>］．在后者的情况下，其他的二价金属阳离子（锰据sup>2+据/sup>和锌据sup>2+据/sup>)已显示出其增强姜黄素抗氧化活性的能力。据/p> <h4 id="conclusion">4.结论据/h4> <p>在本论文中，我们已在拉帕醇的理论及其衍生物7的B3LYP / 6-311 ++ G（d，p）水平给出的计算的计算。极化连续模型的积分方程形式主义据B.>（据/B.>IEF据B.>-据/B.>PCM.据B.>）据/B.>用于检验在溶液相(水，乙腈，苯和甲苯)中的预测。我们将考试限制在SET机制上。事实证明，不管环境如何，这种机制都不是自发的。介质中产率的增加顺序为:水<乙腈<甲苯<苯<气体。IPs的铁据sup>2+据/sup>复合物大于免费分离的配体。这一事实表现出困难的电子提取据B.>Fe.据/B.><sup><b>2+据/B.></sup><b>拉...据/B.><sub><b>一世据/B.></sub>复合物。一般来说，电子从配体转移到Fe据sup>2+据/sup>阳离子是三齿模式的协调更加明显。在分离的配体，所述氢键相互作用已经显示出在所有媒体共价的，而金属 - 配体键合是在气相中间类型的相互作用。综合来看，络合过程已证明是高度放热。的优化结构据B.>Fe.据/B.><sup><b>2+据/B.></sup><b>拉...据/B.><sub><b>一世据/B.></sub>B3LYP / 6-311 ++ G（D，P）的复合物的特点是FE-O据sub>一世据/sub>（据一世>一世据/一世> = 1, 2) bond lengths that are longer than Fe-C homologues in all the media.据/p> <h4 id="data-availability">数据可用性据/h4> <p>用于支持本研究结果的数据可用。据/p> <h4 id="conflicts-of-interest">利益冲突据/h4> <p>作者声明他们没有利益冲突。据/p> <h4 id="acknowledgments">致谢据/h4> <p>作者感谢Cyril Assongo Kenfack博士(喀麦隆杜阿拉大学Cepamoq)进行了有益的讨论。感谢斯特拉斯堡大学高性能计算中心(Equipex: Programme d 'Investissements d 'Avenir)提供的科学支持和计算资源获取。据/p> <h4 id="supplementary-materials">补充材料据/h4> <p>表1S:分子间氢键参数;BCP参数:拉帕醇及其衍生物在其他介质中B3LYP/6-311++G(d,p)//B3LYP/6-31+G(d,p)水平上的电子密度()和电子密度()和氢键强度(kJ/mol)的拉普拉斯公式。表2S:在B3LYP/6-311++G(d,p)下，自由配体在各种介质中的电离势和电离势自由能的kJ/mol值(加粗面数采用Koopman定理计算)。表3S:用B3LYP/6- 311++G(d,p)//B3LYP/6-31+G(d,p)计算不同介质中Fe2±配体的电离势和电离势自由能的kJ/mol值。图1S:气相键临界点h键距离与电子密度及电子密度的拉普拉斯线性关系。据一世一世d="supp-1">（据一种href="http://downloads.hindawi.com/journals/bca/2020/2103239.f1.pdf" target="_blank">补充材料据/一种>）据/一世></p> </div> <div class="xml-content"> <h4 class="references" id="references">参考据/h4> <ol> <li id="B1">S. 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Zhao&publication_year=2012" target="_blank">谷歌学者据/一种></span></li> <li id="B46">Y.陈，肖H.，J.郑和G梁启超“的选择天然酚类羧酸及其衍生物，结构热力学，抗氧化活性关系的实验和理论的评价，”据一世>普罗斯一体据/一世>，卷。10，不。3，文章ID e0121276，2015。据span class="reflinks">查看在：据一种href="https://doi.org/10.1371/journal.pone.0121276">出版商网站据/一种><span class="sep">|据/span><a href="https://scholar.google.com/scholar_lookup?title=Structure%20thermodynamics-antioxidant%20activity%20relationships%20of%20selected%20natural%20phenolic%20acids%20and%20derivatives:%20an%20experimental%20and%20theoretical%20evaluation&author=Y. Chen&author=H. Xiao&author=J. Zheng&author=&author=G. Liang&publication_year=2015" target="_blank">谷歌学者据/一种></span></li> <li id="B47">A. D. T. Fouegue, D. Bikélé Mama, J. N. Ghogomu, Y. Elie, m.a。乙醇，“胡桃酮及其衍生物在气相和溶液中的取代作用、抗氧化机制的焓:DFT研究”据一世>化学杂志据/一世>，卷。2018年，第1958047款，10页，2018年。据span class="reflinks">查看在：据一种href="https://doi.org/10.1155/2018/1958047">出版商网站据/一种><span class="sep">|据/span><a href="https://scholar.google.com/scholar_lookup?title=The%20substitution%20effect%20on%20reaction,%20enthalpies%20of%20antioxidant%20mechanisms%20of%20juglone%20and%20its%20derivatives%20in%20gas%20and%20solution%20phase:%20DFT%20study&author=A. D. T. Fouegue&author=D. Bikélé Mama&author=J. N. Ghogomu&author=Y. Elie&author=&author=M.-A. Etoh&publication_year=2018" target="_blank">谷歌学者据/一种></span></li> <li id="B48">O. Holtomo，M. Nsangou，J. J. Fifen，和O. Motapon，“抗氧化的效力和UV-Vis光谱从Fe的螯合所得的化合物的特征据sup>2+据/sup>由咖啡酸苯乙酯及其两个衍生物，”据一世>计算与理论化学据/一世>，卷。1067，pp.135-147,2015。据span class="reflinks">查看在：据一种href="https://doi.org/10.1016/j.comptc.2015.06.006">出版商网站据/一种><span class="sep">|据/span><a href="https://scholar.google.com/scholar_lookup?title=Antioxidative%20potency%20and%20UV-Vis%20spectra%20features%20of%20the%20compounds%20resulting%20from%20the%20chelation%20of%20Fe2+%20by%20caffeic%20acid%20phenethyl%20ester%20and%20two%20of%20its%20derivatives&author=O. Holtomo&author=M. Nsangou&author=J. J. Fifen&author=&author=O. Motapon&publication_year=2015" target="_blank">谷歌学者据/一种></span></li> </ol> </div> <div class="xml-content"> <h4 class="copyright" id="copyright">版权据/h4> <p>版权所有©2020 Djafarou nough Pajoudoro等人。这是一篇发布在据一种R.E.l="license" href="http://creativecommons.org/licenses/by/4.0/">创意公共归因许可证据/一种>如果正确引用了原始工作，则允许在任何媒体中的不受限制使用，分发和再现。据/p> </div> </div> </article> </div> </div> </div> <div class="biblio__Wrapper-sc-1nou1lz-0 eyHfWh journal_article__BiblioIntegratorWidget-sc-12fk6zy-6 bqUtxN article_widget biblioWrapper hide"> <hr> <h4 class="biblio__H4-sc-1nou1lz-2 kgAKHb hrTitleRef">更多相关文章据/h4> <div id="biblio_widget" class="biblio__BiblioWrapper-sc-1nou1lz-1 dhicaS"></div> </div> </div> </div> <div class="threeColumn__RightWrapper-sc-1bf4078-2 sZeeW rightWrapper"> <div id="rightSectionMenu" class="sc-hZSUBg hwTmaF journal_article__StickyRight-sc-12fk6zy-0 xuPEv"> <div class="journal_article__ArticleStickyTopToolbar-sc-12fk6zy-1 iKpUSJ article_sticky_top_toolbar"> <div class="sc-jrIrqw deaPpH 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height="20"></a> <a class="sc-htpNat bUhGXt link sc-cbkKFq dNPgJJ sc-fHxwqH dPWBKK ref_desktop" href="//www.newsama.com/journals/bca/2020/2103239.ris" aria-label="" target="" id="toolbar__dcNavSmall"><span><img alt="" class="sc-EHOje fEOMwM sc-krvtoX isUmzT" title="" role="presentation" src="data:image/svg+xml;base64,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" height="24"><span class="text">引文据/span></span><img alt="" class="sc-EHOje ggEPYc sc-fYiAbW eBEQa fileArrow" title="" role="presentation" src="data:image/svg+xml;base64,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" height="20"></a> </div> </div> <div class="journal_article__ArticleStickyBottomToolbar-sc-12fk6zy-2 gvAMNw article_sticky_bottom_toolbar"> <div class="sc-fyjhYU bmCmNg article_bottom_toolbar"> <div class="sc-ugnQR bdNavy accordion" property="background-color" color="#D8D8D8" id="toolbar__dofNav"> <span><img alt="" class="sc-EHOje fEOMwM sc-iomxrj czMNsj" title="" role="presentation" src="data:image/svg+xml;base64,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" height="24"><span class="sc-iFMziU gCiAsp">下载其他格式据/span><span class="sc-keVrkP hYjHxB">更多的据/span></span> <img alt="" class="sc-EHOje fEOMwM sc-dvCyap bivFoZ" title="" role="presentation" 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class="sc-EHOje jRIjVn" title="" role="presentation" src="data:image/svg+xml;base64,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" height="14">订阅据/一种></li> </ul> <ul class="_2k5c8zEhMT-84kRD4oDgAz _1SoDWGr_FVsil9klRfjnhb"> <li><a class="sc-htpNat bUhGXt link authors" href="//www.newsama.com/publish-research/authors/" aria-label="Authors"><img alt="" class="sc-EHOje jRIjVn" title="" role="presentation" 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class="sc-EHOje jRIjVn" title="" role="presentation" src="data:image/svg+xml;base64,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" height="14">编辑据/一种></li> <li><a class="sc-htpNat bUhGXt link reviewers" href="//www.newsama.com/publish-research/reviewers/" aria-label="Reviewers"><img alt="" class="sc-EHOje jRIjVn" title="" role="presentation" src="data:image/svg+xml;base64,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" height="14">审稿人员据/一种></li> </ul> <ul class="_2k5c8zEhMT-84kRD4oDgAz _1SoDWGr_FVsil9klRfjnhb"> <li><a class="sc-htpNat bUhGXt link hindawi_xml_corpus" href="//www.newsama.com/hindawi-xml-corpus/" aria-label="Hindawi XML Corpus"><img alt="" class="sc-EHOje jRIjVn" title="" role="presentation" 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