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题名: 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
作者: Liu, Sheng1, 2;  Dai, Wenshuai1, 2;  Zhang, Lijuan1, 3;  Cheng, Min1;  Du, Yikui1;  Zhu, Qihe1
关键词: 2-fluoro-N-methylaniline ;  REMPI ;  MATI ;  Substitution effect
刊名: JOURNAL OF MOLECULAR STRUCTURE
发表日期: 2017-10-15
DOI: 10.1016/j.molstruc.2017.05.101
卷: 1146, 页:138-145
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
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.
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
语种: 英语
WOS记录号: WOS:000406985800019
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/149828
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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