Theoretical Studies on Electronic Structures and Second-order Polarizabilities of Thiazole Derivatives | |
Tan, H ; Ma, XH ; Liang, R ; Ai, XC ; Sun, MT ; Zhang, JP | |
刊名 | CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
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2010 | |
卷号 | 31期号:2页码:357 |
关键词 | NONLINEAR-OPTICAL PROPERTIES MOLECULAR HYPERPOLARIZABILITIES DIPOLE-MOMENT EXCITED-STATE CHROMOPHORES |
ISSN号 | 0251-0790 |
通讯作者 | Ai, XC (reprint author), Renmin Univ China, Dept Chem, Beijing 100872, Peoples R China. |
中文摘要 | Two thiazole-based chromophores were fully optimized with density function theory at B3LYP/6-31G(d) level. Their calculated results are in accordance with the related experiments very well. The parameters which resulted in the difference of the two chromopheres were also calculated with TD-DFT method at the same calculation level. The result indicated that the chromophore (E)-2-(5-(4-(bis(4-methoxyphenyl) amino) styryl) thiazol-2-yl) ethene-1,1,2-tricarbonitrile (TPA-T15-TCV) had a larger hyperpolarizability, which was mainly due to its lower ground state to first excited state bandgap caused by the regiochemistry of thiazole. |
收录类别 | SCI |
语种 | 中文 |
公开日期 | 2013-09-23 |
内容类型 | 期刊论文 |
源URL | [http://ir.iphy.ac.cn/handle/311004/45645] ![]() |
专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
推荐引用方式 GB/T 7714 | Tan, H,Ma, XH,Liang, R,et al. Theoretical Studies on Electronic Structures and Second-order Polarizabilities of Thiazole Derivatives[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2010,31(2):357. |
APA | Tan, H,Ma, XH,Liang, R,Ai, XC,Sun, MT,&Zhang, JP.(2010).Theoretical Studies on Electronic Structures and Second-order Polarizabilities of Thiazole Derivatives.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,31(2),357. |
MLA | Tan, H,et al."Theoretical Studies on Electronic Structures and Second-order Polarizabilities of Thiazole Derivatives".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 31.2(2010):357. |
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