| Cite this article as: Lin Bin-Bin,Yan Hui-Jun. DFT study of second-order nonlinear optical properties of thiophenimide derivatives [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 011004 (in Chinese) |
| DFT study of second-order nonlinear optical properties of thiophenimide derivatives |
| Hits 65 Download times 19 Received:April 11, 2023 Revised:May 15, 2023 |
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| DOI
10.19855/j.1000-0364.2025.011004 |
| Key Words
Thiophenimide derivatives density functional theory second-order nonlinear optical property electronic spectrum |
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| Abstract
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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. |
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