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题名: Vibrational spectra of cis and trans m-fluorostyrene in the S-1 state studied by one color resonant two photon ionization and theoretical calculations
作者: Huang, Jiangou;  Xiao, Daoqing;  Bi, Weibin;  Xu, Xiling;  Gao, Zhen;  Zhu, Qihe;  Zhang, Cunhao
关键词: m-fluorostyrene ;  vibrational spectrum ;  ab initio ;  density functional theory (DFT) ;  one color resonant two photon ionization (1C-R2PI)
刊名: JOURNAL OF MOLECULAR STRUCTURE
发表日期: 2006-08-07
DOI: 10.1016/j.molstruc.2006.02.056
卷: 794, 期:1-3, 页:320-327
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
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.
关键词[WOS]: KINETIC-ENERGY PHOTOELECTRON ;  TORSIONAL POTENTIAL FUNCTION ;  BETA-METHYL STYRENE ;  291-NM BAND SYSTEM ;  AB-INITIO ;  SUPERSONIC JET ;  ROTATIONAL ISOMERS ;  AMINOBENZOIC ACID ;  SPECTROSCOPY ;  3-FLUOROSTYRENE
语种: 英语
WOS记录号: WOS:000240845400044
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140117
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China

Recommended Citation:
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.
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