| 引用本文格式: Lin Bin-Bin,Yan Hui-Jun. DFT study of second-order nonlinear optical properties of thiophenimide derivatives [J]. J. At. Mol. Phys., 2025, 42(1): 011004 (in Chinese) 蔺彬彬,闫慧君. 噻吩酰亚胺衍生物二阶非线性光学性质的DFT研究 [J]. 原子与分子物理学报, 2025, 42(1): 011004] |
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| 噻吩酰亚胺衍生物二阶非线性光学性质的DFT研究 |
| DFT study of second-order nonlinear optical properties of thiophenimide derivatives |
| 摘要点击 127 全文点击 76 投稿时间：2023-04-11 修订日期：2023-05-15 |
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| DOI编号
10.19855/j.1000-0364.2025.011004 |
| 中文关键词
噻吩酰亚胺衍生物 密度泛函理论 二阶非线性光学性质 电子光谱 |
| 英文关键词
Thiophenimide derivatives density functional theory second-order nonlinear optical property electronic spectrum |
| 基金项目
省市自然科学基金 |
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| 中文摘要
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| 采用密度泛函理论（DFT）CAM-B3LYP方法，计算研究了12个设计的噻吩酰亚胺衍生物的电子光谱和二阶非线性光学性质. 结果表明，此类化合物有较大的第一超极化率βtot值和βvec值，且βtot值和βvec值随引入氰基数目的增加而显著增大. 给/吸电子基团引起的电荷转移变化对体系βtot值和βvec值的影响大于分子六元杂环中N杂原子位置变化对其影响. |
| 英文摘要
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| The electronic spectra and second order nonlinear optical properties of 12 thiophenimide derivatives were calculated and studied by using density functional theory (DFT) CAM-B3LYP method. Results show that these compounds own larger first hyperpolarizability βtot and βvec. With the increase of the number of introduced cyanogroup, the values of βtot and βvec increase significantly. The impact on the values of βtot and βvec of system caused by charge transfer of electron donating/withdrawing group is bigger than that by the change of N heteroatom position in the molecular six-membered heterocyclic ring. |
