Structure and vibrations of 2-fluoro-N-methylaniline in the S0, S1 and D0 states: REMPI and MATI spectroscopy and theoretical calculations

被引：2
|
作者：
Liu, Sheng [1 ,2 ]
Dai, Wenshuai [1 ,2 ]
Zhang, Lijuan [1 ,3 ]
Cheng, Min [1 ]
Du, Yikui [1 ]
Zhu, Qihe [1 ]
机构：
[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
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2017年 / 1146卷
基金：
中国国家自然科学基金;
关键词：
2-fluoro-N-methylaniline; REMPI; MATI; Substitution effect; SUBSTITUTED BENZENE-DERIVATIVES; ANALYZED THRESHOLD IONIZATION; LARGE-AMPLITUDE VIBRATIONS; RESONANT 2-PHOTON IONIZATION; AB-INITIO CALCULATIONS; MOLECULAR-GEOMETRY; CATION SPECTROSCOPY; MICROWAVE-SPECTRUM; P-FLUOROANISOLE; N-METHYLANILINE;
D O I：
10.1016/j.molstruc.2017.05.101
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
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.
引用
收藏
页码：138 / 145
页数：8
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