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
文献类型：期刊论文
| 作者 | Liu, Sheng2,3; Dai, Wenshuai2,3; Zhang, Lijuan1,3; Cheng, Min3; Du, Yikui3; Zhu, Qihe3 |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE
 |
| 出版日期 | 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 |
| 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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