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

doi:10.1016/j.molstruc.2007.09.012

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	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
ISSN号	0022-2860
DOI	10.1016/j.molstruc.2007.09.012
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.
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000257390400007
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/63937]
专题	中国科学院化学研究所
通讯作者	Du, Yikui
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.