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, Sheng1,2; Dai, Wenshuai1,2; Zhang, Lijuan1,3; Cheng, Min1; Du, Yikui1; Zhu, Qihe1 |
| 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. |
| 语种 | 英语 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/39219]  |
| 专题 | 化学研究所_分子反应动力学实验室 |
| 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 |
| 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：化学研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。