ICCAS OpenIR
Experimental and theoretical study for substituent effects of three 2-bromothiophene derivatives
Tong, Shengrui1,2; Ma, Chunping1; Ge, Maofa1; Wang, Weigang1; Wang, Dianxun1
2010-08-20
Source PublicationJOURNAL OF MOLECULAR STRUCTURE
ISSN0022-2860
Volume978Issue:1-3Pages:108-113
AbstractThe 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.
KeywordSubstituent Effects Electronic Structures Substituted Thiophenes Photoelectron Spectroscopy
DOI10.1016/j.molstruc.2010.02.028
Indexed BySCI
Language英语
WOS IDWOS:000281083300017
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/70230
Collection中国科学院化学研究所
Corresponding AuthorGe, Maofa
Affiliation1.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
Recommended Citation
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.
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