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

	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)
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.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, physical
研究领域[WOS]	chemistry
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000240845400044
公开日期	2015-11-17
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/140117]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
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.