Study on electronic spectra of 2-styryl-ss-naphthathiazole dyes with time-dependent density functional theory
文献类型：期刊论文
| 作者 | Chen, QW; Wang, LY; Zhai, GH; Wen, ZY; Zhang, ZX |
| 刊名 | ACTA CHIMICA SINICA
 |
| 出版日期 | 2005-01-14 |
| 卷号 | 63页码:39-43 |
| 关键词 | 2-styryl-ss-naphthathiazole dye TD-DFT calculation frontier orbital electronic spectra |
| ISSN号 | 0567-7351 |
| 英文摘要 | Theoretical studies on a series of 2-styryl-beta-naphthathiazole dyes were carried out using the Density Functional Theory (DFT) at B3LYP/6-31g level to obtain optimized equilibrium structure. The effects of p-substituting groups (CH3, OCH3, N(CH3)(2), 3,4-OCH2O, NO2) on the molecular charge transfer. energies of frontier molecular orbitals and the electronic absorption spectra have been investigated. On this basis, the first excited state electronic transition energy has been calculated using time-dependent density functional theory, and lambda(max) was obtained. The computed results indicate that the introduction of those substituting groups leads to bathochromic shift of maximal absorption wavelength. The predicted characteristics accord quite well with the available experimental ones, and the relative deviation is in the range from 0.0085 to 0.0501. |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000226363200008 |
| 出版者 | SCIENCE PRESS |
| 源URL | [http://119.78.100.186/handle/113462/25941]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Chen, QW |
| 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 | Chen, QW,Wang, LY,Zhai, GH,et al. Study on electronic spectra of 2-styryl-ss-naphthathiazole dyes with time-dependent density functional theory[J]. ACTA CHIMICA SINICA,2005,63:39-43. |
| APA | Chen, QW,Wang, LY,Zhai, GH,Wen, ZY,&Zhang, ZX.(2005).Study on electronic spectra of 2-styryl-ss-naphthathiazole dyes with time-dependent density functional theory.ACTA CHIMICA SINICA,63,39-43. |
| MLA | Chen, QW,et al."Study on electronic spectra of 2-styryl-ss-naphthathiazole dyes with time-dependent density functional theory".ACTA CHIMICA SINICA 63(2005):39-43. |
入库方式： OAI收割
来源：近代物理研究所
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