Experimental and theoretical study for substituent effects of three 2-bromothiophene derivatives

doi:10.1016/j.molstruc.2010.02.028

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	Experimental and theoretical study for substituent effects of three 2-bromothiophene derivatives
	Tong, Shengrui 1,2; Ma, Chunping 1; Ge, Maofa 1; Wang, Weigang 1; Wang, Dianxun 1
刊名	JOURNAL OF MOLECULAR STRUCTURE
	2010-08-20
卷号	978 期号:1-3 页码:108-113
关键词	Substituent Effects Electronic Structures Substituted Thiophenes Photoelectron Spectroscopy
ISSN号	0022-2860
DOI	10.1016/j.molstruc.2010.02.028
英文摘要	The electronic structure and substituent effects (SEs) in 2-bromo-5-chlorothiophene, 2-bromo-5-methylthiophene, and 2-bromo-5-nitrothiophene have been investigated by HeI photoelectron spectroscopy (PES). The observed PES bands were analyzed by combining empirical arguments and theoretical methods. The outermost electrons of the three compounds all reside mainly in thiophene ring. The analysis of electronic effects of the donor or acceptor substituent groups is essential for the reliable assignment of the observed photoelectron spectra. The investigation of pi- and n-orbital ionization potentials has enabled us to describe the substituent effects and the relative reactivities. Furthermore, the natural bond orbital (NBO) analysis was applied for better understanding the nature of the intermolecular interaction. (C) 2010 Elsevier B.V. All rights reserved.
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000281083300017
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/70229]
专题	中国科学院化学研究所
通讯作者	Ge, Maofa
作者单位	1.Chinese Acad Sci, Inst Chem, BNLMS, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100039, Peoples R China
推荐引用方式 GB/T 7714	Tong, Shengrui,Ma, Chunping,Ge, Maofa,et al. Experimental and theoretical study for substituent effects of three 2-bromothiophene derivatives[J]. JOURNAL OF MOLECULAR STRUCTURE,2010,978(1-3):108-113.
APA	Tong, Shengrui,Ma, Chunping,Ge, Maofa,Wang, Weigang,&Wang, Dianxun.(2010).Experimental and theoretical study for substituent effects of three 2-bromothiophene derivatives.JOURNAL OF MOLECULAR STRUCTURE,978(1-3),108-113.
MLA	Tong, Shengrui,et al."Experimental and theoretical study for substituent effects of three 2-bromothiophene derivatives".JOURNAL OF MOLECULAR STRUCTURE 978.1-3(2010):108-113.