Rotamers and isotopomers of 3-chloro-5-fluoroanisole studied by resonant two-photon ionization spectroscopy and theoretical calculations

doi:10.1016/j.saa.2012.11.049

CORC > 化学研究所 > 中国科学院化学研究所

	Rotamers and isotopomers of 3-chloro-5-fluoroanisole studied by resonant two-photon ionization spectroscopy and theoretical calculations
	Zhang, Lijuan; Yu, Dan; Dong, Changwu; Cheng, Min; Hu, Lili; Zhou, Zhimin; Du, Yikui; Zhu, Qihe; Zhang, Cunhao
刊名	SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
	2013-03-01
卷号	104 页码:235-242
关键词	3-chloro-5-fluoroanisole R2pi Ab Initio Dft Conformation Effect Isotope Effect
ISSN号	1386-1425
DOI	10.1016/j.saa.2012.11.049
英文摘要	The ab initio and density functional theory (DFT) calculations reveal that two rotamers, denoted by cis and trans 3-chloro-5-fluoroanisole (3C5FA), are stable for each of the S-0, S-1, and D-0 states. In the one-color resonant two-photon ionization (R2PI) spectra, the band origins of the S-1 <- S-0 electronic transition (0 degrees bands) of cis Cl-35-3C5FA and cis Cl-37-3C5FA are both located at 36,468 +/- 3 cm(-1), while the 0 degrees bands of trans Cl-35-3C5FA and trans Cl-37-3C5FA are found to be 36,351 +/- 3 and 36,354 +/- 3 cm(-1). The two rotamers display very similar vibrational frequencies in the S-1 state, and the observed active modes mainly involve the in-plane ring deformation vibrations. By the two-color R2PI spectroscopy, the adiabatic ionization energies (IEs) of both isotopomers of 3C5FA are determined to be 69,720 +/- 15 cm(-1) for the cis rotamer and 69,636 +/- 15 cm(-1) for the trans rotamer. The substitution, conformation, and isotope effects on the properties of 3C5FA, including the molecular structures, vibrational frequencies, and electronic transition and ionization energies, were also discussed in detail. (c) 2012 Elsevier B.V. All rights reserved.
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000315557800029
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/53579]
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 Natl Lab Mol Sci, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Lijuan,Yu, Dan,Dong, Changwu,et al. Rotamers and isotopomers of 3-chloro-5-fluoroanisole studied by resonant two-photon ionization spectroscopy and theoretical calculations[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2013,104:235-242.
APA	Zhang, Lijuan.,Yu, Dan.,Dong, Changwu.,Cheng, Min.,Hu, Lili.,...&Zhang, Cunhao.(2013).Rotamers and isotopomers of 3-chloro-5-fluoroanisole studied by resonant two-photon ionization spectroscopy and theoretical calculations.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,104,235-242.
MLA	Zhang, Lijuan,et al."Rotamers and isotopomers of 3-chloro-5-fluoroanisole studied by resonant two-photon ionization spectroscopy and theoretical calculations".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 104(2013):235-242.