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 2,3; Dai, Wenshuai 2,3; Zhang, Lijuan 1,3; Cheng, Min 3; Du, Yikui 3; Zhu, Qihe 3
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.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Physical
研究领域[WOS]	Chemistry
关键词[WOS]	ANALYZED THRESHOLD IONIZATION ; SUBSTITUTED BENZENE-DERIVATIVES ; LARGE-AMPLITUDE VIBRATIONS ; AB-INITIO CALCULATIONS ; RESONANT 2-PHOTON IONIZATION ; N-METHYLANILINE ; MOLECULAR-GEOMETRY ; CATION SPECTROSCOPY ; MICROWAVE-SPECTRUM ; P-FLUOROANISOLE
收录类别	SCI
语种	英语
WOS记录号	WOS:000406985800019
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/149828]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	1.Binzhou Univ, Coll Chem & Chem Engn, Binzhou 256600, Shandong, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.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	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.