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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
Keyword2-fluoro-n-methylaniline Rempi Mati Substitution Effect
Source PublicationJOURNAL OF MOLECULAR STRUCTURE
2017-10-15
DOI10.1016/j.molstruc.2017.05.101
Volume1146Pages:138-145
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordANALYZED 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
AbstractTheoretical 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.
Language英语
WOS IDWOS:000406985800019
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/149828
Collection中国科学院大连化学物理研究所
Affiliation1.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
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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