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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, 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
2017-10-15
DOI10.1016/j.molstruc.2017.05.101
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
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
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
WOS记录号WOS:000406985800019
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/149828
专题中国科学院大连化学物理研究所
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
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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.
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