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6
DFT / CAM-B3LYP / 6 - 311 + +
结果线性折射率和三阶非线性极化率
对于动态(
)EPAF的晶体。
|
| 样本 |
|
|
|
| EPAF(这项工作) |
2.02 |
6793.08 |
| (2 e) 3 - (3-methylphenyl) 1 - (4-nitrophenyl) prop-2-en-1-one (3 mpnp) (17] |
1.418 |
277.1 |
| (2 e) 1 - (4-bromophenyl) 3 - [4-methylsulfanyl)苯基]prop-2-en-1-one (4 br4msp) (17] |
1.363 |
2.30 |
| (2 e) 1 - (3-bromophenyl) 3 - [4 (methylsulfanyl)苯基]prop-2-en-1-one (3 br4msp) (17] |
1.365 |
1.99 |
| (2 e) 3 [4 (methylsulfanyl)苯基]1 - (4-nitrophenyl) prop-2-en-1-one (4 n4msp) (17] |
1.360 |
2.37 |
|
|
