Vibrational spectrum of p-fluoroanisole in the first excited state (S-1) and ab initio calculations

	Vibrational spectrum of p-fluoroanisole in the first excited state (S-1) and ab initio calculations
	Xiao, Daoqing; Yu, Dan; Xu, Xiling; Yu, Zijun; Du, Yikui; Gao, Zhen; Zhu, Qihe; Zhang, Cunhao
刊名	journal of molecular structure
	2008-06-30
卷号	882 期号:1-3 页码:56-62
关键词	p-fluoroanisole band origin R2PI zero point level (ZPL) energy ab initio
英文摘要	the vibronic structure of p-fluoroanisole in the first excited state (si) has been investigated with mass selected resonance-enhanced two photon ionization spectroscopy. the band origin of s-1 <- s-0 transition of p-fluoroanisole is measured to be 35149 cm(-1), which is red-shifted by 1234 cm(-1) with respect to that of anisole. combining with the ab initio calculations, the measured frequencies 397, 487, 559, 840 and 1150 cm(-1) in the s-1 state are assigned as the in-plane ring vibrational mode 9b, 6a, 6b, 1 and 9a, respectively. the optimized molecular geometries and vibrational frequencies of p-fluoroanisole in the ground state (s-0) and cation ground state (d-0) are also achieved from dft calculations. (c) 2007 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]	analyzed threshold ionization ; quantum-chemical calculations ; resonant 2-photon ionization ; gas-phase ; electron-diffraction ; microwave-spectrum ; anisole ; spectroscopy ; conformations ; transition
收录类别	SCI
语种	英语
WOS记录号	WOS:000257390400007
公开日期	2015-11-17
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/140925]
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	Xiao, Daoqing,Yu, Dan,Xu, Xiling,et al. Vibrational spectrum of p-fluoroanisole in the first excited state (S-1) and ab initio calculations[J]. journal of molecular structure,2008,882(1-3):56-62.
APA	Xiao, Daoqing.,Yu, Dan.,Xu, Xiling.,Yu, Zijun.,Du, Yikui.,...&Zhang, Cunhao.(2008).Vibrational spectrum of p-fluoroanisole in the first excited state (S-1) and ab initio calculations.journal of molecular structure,882(1-3),56-62.
MLA	Xiao, Daoqing,et al."Vibrational spectrum of p-fluoroanisole in the first excited state (S-1) and ab initio calculations".journal of molecular structure 882.1-3(2008):56-62.