Structure and vibrations of 2-fluoro-N-methylaniline in the S-0, S-1 and D-0 states: REMPI and MATI spectroscopy and theoretical calculations

	Structure and vibrations of 2-fluoro-N-methylaniline in the S-0, S-1 and D-0 states: REMPI and MATI spectroscopy and theoretical calculations
	Liu, Sheng 1,2; Dai, Wenshuai 1,2; Zhang, Lijuan 1,3; Cheng, Min 1; Du, Yikui 1; Zhu, Qihe 1
刊名	JOURNAL OF MOLECULAR STRUCTURE
	2017-10-15
卷号	1146 页码:138-145
关键词	2-fluoro-n-methylaniline Rempi Mati Substitution Effect
英文摘要	Theoretical calculations predicted that there are only two stable conformers, trans and cis, for 2-fluoro-N-methylaniline (2FNMA) in the S-0, S-1 and D-0 states. Compared to the cis conformer, the trans one is more stable, and has a population more than 99% at room temperature. The optimized molecular skeleton of trans and cis 2FNMA are both non-planar in the S-0 state, but planar in the S-1 and D-0 states. The one-dimensional potential energy surface of 2FNMA in the S-0 state is obtained. The Resonance-enhanced two-photon ionization (R2PI) and Mass-analyzed threshold ionization (MATI) spectra of trans 2FNMA are obtained. The first electronic excitation energy (E-1) and the adiabatic ionization energy (LE) of trans 2FNMA are determined. The substitution effect on the molecular structures, transition energies and vibrations of 2FNMA are discussed. (C) 2017 Elsevier B.V. All rights reserved.
语种	英语
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/39219]
专题	化学研究所_分子反应动力学实验室
作者单位	1.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Binzhou Univ, Coll Chem & Chem Engn, Binzhou 256600, Shandong, Peoples R China
推荐引用方式 GB/T 7714	Liu, Sheng,Dai, Wenshuai,Zhang, Lijuan,et al. Structure and vibrations of 2-fluoro-N-methylaniline in the S-0, S-1 and D-0 states: REMPI and MATI spectroscopy and theoretical calculations[J]. JOURNAL OF MOLECULAR STRUCTURE,2017,1146:138-145.
APA	Liu, Sheng,Dai, Wenshuai,Zhang, Lijuan,Cheng, Min,Du, Yikui,&Zhu, Qihe.(2017).Structure and vibrations of 2-fluoro-N-methylaniline in the S-0, S-1 and D-0 states: REMPI and MATI spectroscopy and theoretical calculations.JOURNAL OF MOLECULAR STRUCTURE,1146,138-145.
MLA	Liu, Sheng,et al."Structure and vibrations of 2-fluoro-N-methylaniline in the S-0, S-1 and D-0 states: REMPI and MATI spectroscopy and theoretical calculations".JOURNAL OF MOLECULAR STRUCTURE 1146(2017):138-145.