生物无机化学与应用
研究文章

DFT研究结构和成键特性复合物从板凳3-Alkyl-4-phenylacetylamino-4过渡金属螯合,5-dihydro-1H-1, 2, 4-triazol-5-one及其衍生物

表1

选择B3LYP /混合我水平:债券的长度(Ǻ),键角(度),和二面角角度(度)中性ADPHT ligand-metal复合体在不同的媒体。
菲2 + 倪2 + 铜2 + 铜+ 锌2 +
参数 1 1 b 1 c 2 2 b 2摄氏度 3 3 b 3 c 4 4 b 4摄氏度 5 5 b 5度
气体
米2 +- o2 1.840 1.836 1.835 1.837 1.836 1.835 2.061 2.046 2.040 1.998 1.999 1.999 1.906 1.906 1.905
米2 +- o3 1.818 1.810 1.806 1.827 1.820 1.819 1.969 1.969 1.969 1.995 1.986 1.986 1.899 1.898 1.899
O2- m2 +- o3 105.4 105.8 105.8 102.6 102.1 102.1 98.5 98.5 98.3 105.6 106.2 105.6 106.1 106.1 106.4
N1- c3- o3- m2 + 27.2 24.5 23.4 54.4 −57.3 57.9 57.4 59.1 59.0 51.1 51.6 53.4 42.7 44.9 45.5
N3- c2- o2- m2 + 33.7 31.7 31.0 35.0 −35.6 35.5 53.1 53.3 52.1 53.3 53.5 54.0 44.9 42.3 42.4
N1- n3- c2- o2 12.6 12.3 12.1 11.9 −11.5 11.7 5.7 5.0 6.1 7.7 7.5 7.1 9.8 10.0 9.8
水
米2 +- o2 1.920 1.925 1.933 1.854 1.863 1.865 1.954 1.951 1.955 2.029 2.035 2.038 2.048 2.047 2.071
米2 +- o3 1.929 1.916 1.932 1.838 1.829 1.835 1.933 1.927 1.928 2.022 2.016 2.019 2.032 2.055 2.023
O2- m2 +- o3 99.7 98.2 97.8 97.9 98.3 98.2 101.0 99.7 99.8 103.5 102.9 102.3 90.7 91.1 91.3
N1- c3- o3- m2 + 44.4 40.9 48.5 64.3 −66.4 66.7 58.6 60.8 63.0 54.5 56.9 59.8 64.3 57.6 66.5
N3- c2- o2- m2 + 47.5 50.9 54.1 22.8 −36.0 37.2 43.8 44.6 47.6 60.6 61.5 61.8 63.2 66.1 62.0
N1- n3- c2- o2 14.1 14.4 11.4 13.4 52.0 10.1 13.6 14.6 11.4 5.7 4.2 3.2 1.0 5.0 1.0
苯
米2 +- o2 1.865 1.868 1.871 1.833 1.843 1.841 2.042 2.019 2.018 2.012 2.018 2.018 - - - - - - 1.944 1.949
米2 +- o3 1.850 1.846 1.846 1.829 1.818 1.820 1.971 1.972 1.970 2.007 2.001 2.001 - - - - - - 1.928 1.932
O2- m2 +- o3 102.6 102.8 103.3 99.6 100.9 100.9 98.9 99.7 98.5 104.5 103.5 103.2 - - - - - - 101.9 102.3
N1- c3- o3- m2 + 131.8 32.9 35.4 59.9 −58.5 59.8 58.3 59.2 61.3 52.7 55.9 57.5 - - - - - - 42.5 48.4
N3- c2- o2- m2 + 36.1 40.3 38.5 27.9 −31.8 34.7 53.2 50.6 54.7 55.4 58.6 58.6 - - - - - - 40.8 42.9
N1- n3- c2- o2 13.9 14.6 13.1 9.3 −14.0 13.6 5.8 7.2 5.2 9.8 4.6 4.7 - - - - - - 13.6 9.7
DMF
米2 +- o2 1.918 1.923 1.909 1.852 1.861 1.857 1.958 1.955 1.958 2.028 2.034 2.037 2.043 2.050 2.058
米2 +- o3 1.926 1.912 1.902 1.837 1.828 1.828 1.937 1.930 1.931 2.021 2.015 2.019 2.027 2.042 2.003
O2- m2 +- o3 99.6 116.8 100.2 98.1 98.4 98.4 101.0 100.9 99.8 103.6 103.0 102.2 90.9 91.0 91.4
N1- c3- o3- m2 + 42.4 50.0 38.4 63.9 −66.2 65.7 58.3 60.5 62.9 54.4 56.9 59.8 64.0 57.6 62.8
N3- c2- o2- m2 + 48.1 40.4 39.9 23.5 −35.6 34.8 44.4 44.8 47.7 60.5 61.0 61.6 63.1 65.8 64.2
N1- n3- c2- o2 13.6 14.6 16.6 13.5 −9.5 9.7 13.3 14.5 11.3 5.6 4.5 3.3 1.0 5.0 3.0