Resonant two-photon ionization spectroscopy of the Cl-35 and Cl-37 isotopomers of cis and trans 3-chloro-4-fluoroanisole

doi:10.1016/j.molstruc.2011.05.058

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	Resonant two-photon ionization spectroscopy of the Cl-35 and Cl-37 isotopomers of cis and trans 3-chloro-4-fluoroanisole
	Yu, Dan; Dong, Changwu; Zhang, Lijuan; Cheng, Min; Hu, Lili; Du, Yikui; Zhu, Qihe; Zhang, Cunhao
刊名	JOURNAL OF MOLECULAR STRUCTURE
	2011-08-10
卷号	1000 期号:1-3 页码:92-98
关键词	R2pi 3-chloro-4-fluoroanisole Conformational Effect Isotopic Effect
ISSN号	0022-2860
DOI	10.1016/j.molstruc.2011.05.058
英文摘要	The effects of conformation and isotopic substitution on the properties of 3-chloro-4-fluoroanisole (3C4FA) were studied by mass-analyzed resonant two-photon ionization (R2PI) technique and theoretical calculations. In the one color R2PI spectra, the band origins of the S-1 <- S-0 electronic transitions (0(0) bands) of cis Cl-35-3C4FA and cis Cl-37-3C4FA were found to be equivalent at 34,703 +/- 3 cm(-1), while the 0(0) bands of trans Cl-35-3C4FA and trans Cl-37-3C4FA were found to be equivalent at 34,747 +/- 3 cm(-1). Assignments of the observed vibrational bands of R2PI spectra were made mainly based on the 10-electron, 8-orbital CASSCF/6-31g calculations and on conformity with the available data of the similar aromatic molecules in the literature. With the two color R2PI technique, the adiabatic ionization energies (IEs) of as Cl-35-3C4FA and as Cl-37-3C4FA were determined to be equivalently 67,349 +/- 15 cm(-1), while the IEs of trans Cl-35-3C4FA and trans Cl-37-3C4FA were determined to be equivalently 67,595 +/- 15 cm(-1). The conformational effect on the transition energies, ionization energies and vibrational frequencies of 3C4FA is greater than the isotopic effect. The hetero-dihalogen-substitution effect on the transition energies is also discussed. (C) 2011 Elsevier B.V. All rights reserved.
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000293929600014
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/73451]
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, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Yu, Dan,Dong, Changwu,Zhang, Lijuan,et al. Resonant two-photon ionization spectroscopy of the Cl-35 and Cl-37 isotopomers of cis and trans 3-chloro-4-fluoroanisole[J]. JOURNAL OF MOLECULAR STRUCTURE,2011,1000(1-3):92-98.
APA	Yu, Dan.,Dong, Changwu.,Zhang, Lijuan.,Cheng, Min.,Hu, Lili.,...&Zhang, Cunhao.(2011).Resonant two-photon ionization spectroscopy of the Cl-35 and Cl-37 isotopomers of cis and trans 3-chloro-4-fluoroanisole.JOURNAL OF MOLECULAR STRUCTURE,1000(1-3),92-98.
MLA	Yu, Dan,et al."Resonant two-photon ionization spectroscopy of the Cl-35 and Cl-37 isotopomers of cis and trans 3-chloro-4-fluoroanisole".JOURNAL OF MOLECULAR STRUCTURE 1000.1-3(2011):92-98.