Vibrational spectra of cis and trans m-fluorostyrene in the S-1 state studied by one color resonant two photon ionization and theoretical calculations

doi:10.1016/j.molstruc.2006.02.056

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	Vibrational spectra of cis and trans m-fluorostyrene in the S-1 state studied by one color resonant two photon ionization and theoretical calculations
	Huang, Jiangou; Xiao, Daoqing; Bi, Weibin; Xu, Xiling; Gao, Zhen; Zhu, Qihe; Zhang, Cunhao
刊名	JOURNAL OF MOLECULAR STRUCTURE
	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
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000240845400044
内容类型	期刊论文
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.