REMPI spectroscopy and theoretical calculations of cis and trans 3-fluoro-N-methylaniline
文献类型：期刊论文
| 作者 | Zhang, Lijuan; Liu, Sheng; Dong, Changwu; Cheng, Min; Du, Yikui; Zhu, Qihe; Zhang, Cunhao |
| 刊名 | journal of molecular spectroscopy
 |
| 出版日期 | 2014-02-01 |
| 卷号 | 296页码:28-35 |
| 关键词 | 3-Fluoro-N-methylaniline Rotamer R2PI PIE Quantum chemical calculations Conformation effect |
| 英文摘要 | the ab initio and density functional theory (dft) calculations of 3-fluoro-n-methylaniline (3fnma) reveal that two rotamers, cis and trans 3fnma, are stable for each of the s-0, s-1, and d-0 states. the vibronic spectra of the two rotamers in the s-1 state have been recorded by the one-color resonant two-photon ionization (r2pi) spectroscopy. the band origins of the s-1 <- s-0 electronic transition of cis and trans 3fnma are found to be 33 816 +/- 3 and 34 023 +/- 3 cm(-1). the two rotamers display similar vibrational frequencies, and the slight energy difference in some modes reflects the conformation effect due to the relative orientation of the nhch3 group. besides, the trans rotamer displays more vibronic features in the low-frequency region, which are active modes mainly involving the ch3 and the nhch3 groups. by the two-color r2pi spectroscopy, the adiabatic ionization energies (ies) of cis and trans 3fnma are determined to be 61 742 +/- 10 and 61 602 +/- 10 cm(-1), respectively. it is derived from the r2pi spectroscopic data that, compared with the trans rotamer, the cis rotamer is more stable by 302 +/- 25 cm(-1) in the s-1 state, but less stable by 45 +/- 25 cm(-1) in the d-0 state. with the aid of theoretical calculations, the substitution and conformation effects on the properties of 3fnma, including the molecular structures, vibrational frequencies, and the relative stability of the two rotamers, were discussed in detail. (c) 2014 elsevier inc. all rights reserved. |
| WOS标题词 | science & technology ; physical sciences ; technology |
| 类目[WOS] | physics, atomic, molecular & chemical ; spectroscopy |
| 研究领域[WOS] | physics ; spectroscopy |
| 关键词[WOS] | analyzed threshold ionization ; large-amplitude vibrations ; ab-initio calculations ; n-methylaniline ; photoelectron-spectroscopy ; electronic-transition ; microwave-spectrum ; m-fluoroaniline ; ft-raman ; aniline |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000330751100006 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/145821]  |
| 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 | Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Lijuan,Liu, Sheng,Dong, Changwu,et al. REMPI spectroscopy and theoretical calculations of cis and trans 3-fluoro-N-methylaniline[J]. journal of molecular spectroscopy,2014,296:28-35. |
| APA | Zhang, Lijuan.,Liu, Sheng.,Dong, Changwu.,Cheng, Min.,Du, Yikui.,...&Zhang, Cunhao.(2014).REMPI spectroscopy and theoretical calculations of cis and trans 3-fluoro-N-methylaniline.journal of molecular spectroscopy,296,28-35. |
| MLA | Zhang, Lijuan,et al."REMPI spectroscopy and theoretical calculations of cis and trans 3-fluoro-N-methylaniline".journal of molecular spectroscopy 296(2014):28-35. |
入库方式： OAI收割
来源：大连化学物理研究所
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