Theoretical study on the structures and absorption properties of styryl dyes with quinoline nucleus
文献类型：期刊论文
| 作者 | Wang, Lan-Ying; Chen, Qin-Wen; Zhai, Gao-Hong; Wen, Zhen-Yi; Zhang, Zu-Xun |
| 刊名 | DYES AND PIGMENTS
 |
| 出版日期 | 2007 |
| 卷号 | 72页码:357-362 |
| 关键词 | styryl dyes with quinoline nucleus TD-DFT SCRF transition energy UV-Vis spectrum |
| ISSN号 | 0143-7208 |
| DOI | 10.1016/j.dyepig.2005.09.017 |
| 英文摘要 | The ground-state geometries, the lowest energy transitions and the electronic spectra for a series of styryl dyes with quinoline nucleus have been studied with TD-DFT including SCRF approach. TD-DFT calculations provide a correct description of the UV-Vis spectra of these dye molecules. Moreover, the pi -> pi* type absorption bands of unsubstituted or substituted styrylquinolines are all reasonably well reproduced by TD-DFT at the B3LYP/6-311G** level. Compared with our previously reported experimental data, the average relative deviation of lambda(max) is -2.56% in gas phase and -2.48% in methanol solvent. (c) 2005 Elsevier Ltd. All rights reserved. |
| WOS关键词 | SOLVENT-FREE SYNTHESIS ; DENSITY ; DERIVATIVES ; INHIBITORS ; INTEGRASE |
| WOS研究方向 | Chemistry ; Engineering ; Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000241097200015 |
| 出版者 | ELSEVIER SCI LTD |
| 源URL | [http://119.78.100.186/handle/113462/27399]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Wang, Lan-Ying |
| 作者单位 | 1.NW Univ Xian, Dept Chem, Xian 710069, Peoples R China 2.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Lan-Ying,Chen, Qin-Wen,Zhai, Gao-Hong,et al. Theoretical study on the structures and absorption properties of styryl dyes with quinoline nucleus[J]. DYES AND PIGMENTS,2007,72:357-362. |
| APA | Wang, Lan-Ying,Chen, Qin-Wen,Zhai, Gao-Hong,Wen, Zhen-Yi,&Zhang, Zu-Xun.(2007).Theoretical study on the structures and absorption properties of styryl dyes with quinoline nucleus.DYES AND PIGMENTS,72,357-362. |
| MLA | Wang, Lan-Ying,et al."Theoretical study on the structures and absorption properties of styryl dyes with quinoline nucleus".DYES AND PIGMENTS 72(2007):357-362. |
入库方式： OAI收割
来源：近代物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。