REMPI spectroscopy and theoretical calculations of cis and trans 3-fluoro-N-methylaniline

doi:10.1016/j.jms.2013.12.005

CORC > 化学研究所 > 中国科学院化学研究所

	REMPI spectroscopy and theoretical calculations of cis and trans 3-fluoro-N-methylaniline
	Zhang, Lijuan; Liu, Sheng; Dong, Changwu; Cheng, Min; Du, Yikui; Zhu, Qihe; Zhang, Cunhao
刊名	JOURNAL OF MOLECULAR SPECTROSCOPY
	2014-02-01
卷号	296 页码:28-35
关键词	3-fluoro-n-methylaniline Rotamer R2pi Pie Quantum Chemical Calculations Conformation Effect
ISSN号	0022-2852
DOI	10.1016/j.jms.2013.12.005
英文摘要	The ab initio and density functional theory (DFT) calculations of 3-fluoro-N-methylaniline (3FNMA) reveal that two rotamers, cis and trans 3FNMA, are stable for each of the S-0, S-1, and D-0 states. The vibronic spectra of the two rotamers in the S-1 state have been recorded by the one-color resonant two-photon ionization (R2PI) spectroscopy. The band origins of the S-1 <- S-0 electronic transition of cis and trans 3FNMA are found to be 33 816 +/- 3 and 34 023 +/- 3 cm(-1). The two rotamers display similar vibrational frequencies, and the slight energy difference in some modes reflects the conformation effect due to the relative orientation of the NHCH3 group. Besides, the trans rotamer displays more vibronic features in the low-frequency region, which are active modes mainly involving the CH3 and the NHCH3 groups. By the two-color R2PI spectroscopy, the adiabatic ionization energies (IEs) of cis and trans 3FNMA are determined to be 61 742 +/- 10 and 61 602 +/- 10 cm(-1), respectively. It is derived from the R2PI spectroscopic data that, compared with the trans rotamer, the cis rotamer is more stable by 302 +/- 25 cm(-1) in the S-1 state, but less stable by 45 +/- 25 cm(-1) in the D-0 state. With the aid of theoretical calculations, the substitution and conformation effects on the properties of 3FNMA, including the molecular structures, vibrational frequencies, and the relative stability of the two rotamers, were discussed in detail. (C) 2014 Elsevier Inc. All rights reserved.
语种	英语
出版者	ACADEMIC PRESS INC ELSEVIER SCIENCE
WOS记录号	WOS:000330751100006
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/52593]
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	Zhang, Lijuan,Liu, Sheng,Dong, Changwu,et al. REMPI spectroscopy and theoretical calculations of cis and trans 3-fluoro-N-methylaniline[J]. JOURNAL OF MOLECULAR SPECTROSCOPY,2014,296:28-35.
APA	Zhang, Lijuan.,Liu, Sheng.,Dong, Changwu.,Cheng, Min.,Du, Yikui.,...&Zhang, Cunhao.(2014).REMPI spectroscopy and theoretical calculations of cis and trans 3-fluoro-N-methylaniline.JOURNAL OF MOLECULAR SPECTROSCOPY,296,28-35.
MLA	Zhang, Lijuan,et al."REMPI spectroscopy and theoretical calculations of cis and trans 3-fluoro-N-methylaniline".JOURNAL OF MOLECULAR SPECTROSCOPY 296(2014):28-35.