DFT simulation of the heteroannelated octatetraenes vibronic spectra with the Franck-Condon and Herzberg-Teller approaches including Duschinsky effect
文献类型：期刊论文
| 作者 | Karaush, Nataliya N.1; Valiev, Rashid R.2,3; Baryshnikov, Gleb V.1; Minaev, Boris F.1,2,4; Agren, Hans3 |
| 刊名 | CHEMICAL PHYSICS
 |
| 出版日期 | 2015-09-28 |
| 卷号 | 459页码:65-71 |
| 关键词 | Circulene Vibronic effects Heteroannelated octatetraenes Franck-Condon factor Herzberg-Teller approximation Shpolsky spectra |
| 英文摘要 | Calculations of vibronic structure in the electronic absorption spectra are carried out for the series of heteroannelated octatetraenes on the basis of density functional theory method. Both Franck-Condon and Herzberg-Teller approaches have been used for estimation of frequency and intensity of vibronic bands in the simulated absorption spectra with respect to the S-0 -> S-1 electronic transition. The key result discussed in this work is that the electronic transition into the first singlet excited states is vibronicallyactive in the absorption spectra for all studied circulenes in a good agreement with experimental observations. We have confirmed our previous assumption that the first (low-lying) weak absorption maximum in the spectra of tetra-tert-butyltetraoxa[8] circulene and dithieno[3,4-b: 3',4'-d]thiophene-annelated cyclooctatetraene can be assigned just for the S-0 -> S-1 transition which produce the next more intense vibronic satellite. In the case of aza[8] circulenes the S-0 -> S-1 transition is symmetry allowed and the corresponding vibronic bands are less intense relative to 0-0 band. (C) 2015 Elsevier B.V. All rights reserved. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2015-11-03 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/28372]  |
| 专题 | 化学研究所_工程塑料实验室 |
| 作者单位 | 1.Bohdan Khmelnytsky Natl Univ, UA-18031 Cherkassy, Ukraine 2.Tomsk State Univ, Tomsk 634050, Russia 3.Royal Inst Technol, Theor Chem & Biochem Dept, SE-10691 Stockholm, Sweden 4.Chinese Acad Sci, Inst Chem, Key Lab Engn Plast, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Karaush, Nataliya N.,Valiev, Rashid R.,Baryshnikov, Gleb V.,et al. DFT simulation of the heteroannelated octatetraenes vibronic spectra with the Franck-Condon and Herzberg-Teller approaches including Duschinsky effect[J]. CHEMICAL PHYSICS,2015,459:65-71. |
| APA | Karaush, Nataliya N.,Valiev, Rashid R.,Baryshnikov, Gleb V.,Minaev, Boris F.,&Agren, Hans.(2015).DFT simulation of the heteroannelated octatetraenes vibronic spectra with the Franck-Condon and Herzberg-Teller approaches including Duschinsky effect.CHEMICAL PHYSICS,459,65-71. |
| MLA | Karaush, Nataliya N.,et al."DFT simulation of the heteroannelated octatetraenes vibronic spectra with the Franck-Condon and Herzberg-Teller approaches including Duschinsky effect".CHEMICAL PHYSICS 459(2015):65-71. |
入库方式： OAI收割
来源：化学研究所
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。