研究文章
预测的线性和非线性光学性质通过DFT席夫碱衍生物
表3
比较选定的几何数据EPAF(°)计算DFT-Solvent和x射线数据。
|
|
ε |
表示时 |
C6-C1-O1 |
C8-N1-C7 |
N1-C7-C4 |
C14-N2-C11 |
N2-C14-C15 |
N3-C15-C14 |
|
| EPAF-X-Ray |
|
|
120.3 |
123.4 |
112.3 |
121.5 |
122.2 |
115.9 |
| 气相 |
1.000 |
0.498 |
122.9 |
122.7 |
110.8 |
121.5 |
122.1 |
115.4 |
| 氩 |
1.430 |
0.502 |
122.8 |
122.7 |
110.8 |
121.6 |
122.1 |
115.4 |
| 庚烷 |
1.911 |
0.502 |
122.8 |
122.8 |
110.8 |
121.6 |
122.2 |
115.4 |
| 甲苯 |
2.374 |
0.501 |
122.8 |
122.8 |
110.8 |
121.6 |
122.2 |
115.4 |
| 氯仿 |
4.711 |
0.546 |
122.8 |
122.7 |
110.8 |
121.6 |
122.3 |
115.3 |
| ChloroBezene |
5.697 |
0.542 |
122.8 |
122.7 |
110.8 |
121.6 |
122.3 |
115.3 |
| 四氢呋喃 |
7.426 |
0.544 |
122.8 |
122.7 |
110.7 |
121.6 |
122.4 |
115.3 |
| 二氯甲烷 |
8.930 |
0.544 |
122.7 |
122.8 |
110.7 |
121.6 |
122.4 |
115.3 |
| 二氯乙烷 |
10.125 |
0.544 |
122.7 |
122.8 |
110.7 |
121.6 |
122.4 |
115.3 |
| 2-Methyl-2-Propanol |
12.470 |
0.543 |
122.7 |
122.7 |
110.7 |
121.6 |
122.4 |
115.3 |
| 1-Butanol |
17.332 |
0.543 |
122.7 |
122.7 |
110.7 |
121.6 |
122.4 |
115.3 |
| 丙酮 |
20.493 |
0.543 |
122.7 |
122.7 |
110.7 |
121.6 |
122.4 |
115.3 |
| 乙醇 |
24.852 |
0.543 |
122.7 |
122.7 |
110.7 |
121.6 |
122.4 |
115.3 |
| 甲醇 |
32.613 |
0.543 |
122.7 |
122.7 |
110.7 |
121.6 |
122.4 |
115.3 |
| 乙腈 |
35.688 |
0.543 |
122.7 |
122.7 |
110.7 |
121.7 |
122.4 |
115.3 |
| DMSO溶液 |
46.826 |
0.543 |
122.7 |
122.7 |
110.7 |
121.7 |
122.4 |
115.2 |
| FormicAcid |
51.100 |
0.543 |
122.7 |
122.7 |
110.7 |
121.7 |
122.4 |
115.2 |
| 水 |
78.355 |
0.543 |
122.7 |
122.7 |
110.7 |
121.7 |
122.4 |
115.2 |
| 甲酰胺 |
108.940 |
0.543 |
122.7 |
122.7 |
110.7 |
121.7 |
122.4 |
115.2 |
| n-MethylFormamide-mixture |
181.560 |
0.542 |
122.7 |
122.7 |
110.7 |
121.7 |
122.4 |
115.2 |
|
|
