Vibrational spectra of cis and trans m-fluorostyrene in the S-1 state studied by one color resonant two photon ionization and theoretical calculations
文献类型：期刊论文
| 作者 | Huang, Jiangou; Xiao, Daoqing; Bi, Weibin; Xu, Xiling; Gao, Zhen; Zhu, Qihe; Zhang, Cunhao |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE
 |
| 出版日期 | 2006-08-07 |
| 卷号 | 794期号:1-3页码:320-327 |
| 关键词 | M-fluorostyrene Vibrational Spectrum Ab Initio Density Functional Theory (Dft) One Color Resonant Two Photon Ionization (1c-r2pi) |
| ISSN号 | 0022-2860 |
| DOI | 10.1016/j.molstruc.2006.02.056 |
| 英文摘要 | The optimized molecular structures of the cis and trans rotamers of m-fluorostyrene in the ground S-0 and excited S-1 states are searched by ab initio and density functional theory (DFT) calculations. Their vibrational spectra in the S-1 state are studied by one color resonant two photon ionization (1C-R2PI) method. In consideration of the optimized structural geometries, the interaction of the vinyl group with the ring is stronger in the S-1 state than that in the S-0 state, and the C1-C alpha bond exhibits a partial double bond character in the S-1 state. Most of the active vibrations assigned from the R2PI spectrum are found to be the in-plane ring modes. Analysis on the vibational frequencies shows that there is an increase for the C1-C alpha stretching, and a decrease for the C=C stretching of the vinyl group in the S-1 state with respect to those in the So state. (c) 2006 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000240845400044 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/58797]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Gao, Zhen |
| 作者单位 | Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Huang, Jiangou,Xiao, Daoqing,Bi, Weibin,et al. Vibrational spectra of cis and trans m-fluorostyrene in the S-1 state studied by one color resonant two photon ionization and theoretical calculations[J]. JOURNAL OF MOLECULAR STRUCTURE,2006,794(1-3):320-327. |
| APA | Huang, Jiangou.,Xiao, Daoqing.,Bi, Weibin.,Xu, Xiling.,Gao, Zhen.,...&Zhang, Cunhao.(2006).Vibrational spectra of cis and trans m-fluorostyrene in the S-1 state studied by one color resonant two photon ionization and theoretical calculations.JOURNAL OF MOLECULAR STRUCTURE,794(1-3),320-327. |
| MLA | Huang, Jiangou,et al."Vibrational spectra of cis and trans m-fluorostyrene in the S-1 state studied by one color resonant two photon ionization and theoretical calculations".JOURNAL OF MOLECULAR STRUCTURE 794.1-3(2006):320-327. |
入库方式： OAI收割
来源：化学研究所
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