Theoretical Studies on Electronic Structures and Second-order Polarizabilities of Thiazole Derivatives
文献类型：期刊论文
| 作者 | Tan, H ; Ma, XH ; Liang, R ; Ai, XC ; Sun, MT ; Zhang, JP |
| 刊名 | CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
 |
| 出版日期 | 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 |
| 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. |
入库方式： OAI收割
来源：物理研究所
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