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REMPI and MATI spectroscopy of cis and trans 3-chloro-N-methylaniline
Liu, Sheng1; Zhang, Lijuan1,2; Dai, Wenshuai1; Cheng, Min1; Du, Yikui1; Zhu, Qihe1
关键词3-chloro-n-methylaniline Rempi Mati Conformation Effect
刊名JOURNAL OF MOLECULAR SPECTROSCOPY
2017-06-01
DOI10.1016/j.jms.2017.03.013
336页:12-21
收录类别SCI
文章类型Article
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 ; SUBSTITUTED BENZENE-DERIVATIVES ; N-METHYLANILINE ; THEORETICAL CALCULATIONS ; PHOTOELECTRON-SPECTROSCOPY ; MICROWAVE-SPECTRUM ; MOLECULAR-GEOMETRY ; RYDBERG STATES
英文摘要The Resonance-enhanced two-photon ionization (R2PI) and Mass-analyzed threshold ionization (MATI) spectra of 3-Chloro-N-methylaniline (3CINMA) were recorded in detail. The experimental and calculated results revealed that cis and trans 3CINMA are the only two stable conformers for each of the S-0, S-1 and D-0 states. The first electronic excitation energies (E(1)s) of cis and trans Cl-35-3CINMA were measured to be 33,003 +/- 3 and 32,886 +/- 3 cm(-1) by R2PI spectroscopy. The adiabatic ionization energies (IEs) of cis and trans 35C1-3CINMA were determined to be 61,531 +/- 5 and 61,625 +/- 5 cm(-1) by MATI spectroscopy. The E1s and IEs of cis and trans Cl-37-3CINMA were also obtained and found to be identical to that of the Cl-35-3CINMA rotamers. Compared with the trans rotamer, the cis rotamer is less stable by 50 cm(-1) in the Si state, but more stable by 67 and 161 cm(-1) in So and Do states. Most of the active vibration modes observed in the R2PI and MATI spectra are in-plane ring deformation and substituent-sensitive modes. Detailed analysis reveals a correlation between the typical ring vibration frequencies and the relative stability of the two rotamers, suggesting that the conformation effect on the ring rigidity plays a key role in determining the relative stability of the conformers. The ab initio and density functional theory (DFT) calculations were performed to analyze the substitution and conformation effects on the properties of 3CINMA rotamers. (C) 2017 Elsevier Inc. All rights reserved.
语种英语
WOS记录号WOS:000402586600002
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/152211
专题中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China
2.Binzhou Univ, Coll Chem & Chem Engn, Binzhou 256600, Shandong, Peoples R China
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Liu, Sheng,Zhang, Lijuan,Dai, Wenshuai,et al. REMPI and MATI spectroscopy of cis and trans 3-chloro-N-methylaniline[J]. JOURNAL OF MOLECULAR SPECTROSCOPY,2017,336:12-21.
APA Liu, Sheng,Zhang, Lijuan,Dai, Wenshuai,Cheng, Min,Du, Yikui,&Zhu, Qihe.(2017).REMPI and MATI spectroscopy of cis and trans 3-chloro-N-methylaniline.JOURNAL OF MOLECULAR SPECTROSCOPY,336,12-21.
MLA Liu, Sheng,et al."REMPI and MATI spectroscopy of cis and trans 3-chloro-N-methylaniline".JOURNAL OF MOLECULAR SPECTROSCOPY 336(2017):12-21.
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