中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
题名: REMPI spectroscopy and theoretical calculations of cis and trans 3-fluoro-N-methylaniline
作者: Zhang, Lijuan1;  Liu, Sheng1;  Dong, Changwu1;  Cheng, Min1;  Du, Yikui1;  Zhu, Qihe1;  Zhang, Cunhao1
关键词: 3-Fluoro-N-methylaniline ;  Rotamer ;  R2PI ;  PIE ;  Quantum chemical calculations ;  Conformation effect
刊名: JOURNAL OF MOLECULAR SPECTROSCOPY
发表日期: 2014-02-01
DOI: 10.1016/j.jms.2013.12.005
卷: 296, 页:28-35
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
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.
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
语种: 英语
WOS记录号: WOS:000330751100006
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145821
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item:

There are no files associated with this item.


作者单位: 1.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China

Recommended Citation:
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.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Zhang, Lijuan]'s Articles
 [Liu, Sheng]'s Articles
 [Dong, Changwu]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Zhang, Lijuan]‘s Articles
 [Liu, Sheng]‘s Articles
 [Dong, Changwu]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace