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DFT study on the reactions of ClO(-)/BrO (-) with RCl (R = CH (3), C (2)H (5), and C (3)H (7)) in gas phase.
MedLine Citation:
PMID:  23296567     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
Gas-phase reactions of ClO(-)/BrO(-) with RCl (R = CH(3), C(2)H(5), and C(3)H(7)) have been investigated in detail using the popular DFT functional BHandHLYP/aug-cc-pVDZ level of theory. As a result, our findings strongly suggest that the type of reaction is firstly initiated by a typical S(N)2 fashion. Subsequently, two competitive substitution steps, named as S(N)2-induced substitution and S(N)2-induced elimination, respectively, would proceed before the initial S(N)2 product ion-dipole complex separates, in which the former exhibits less reactivity than the latter. Those are consistent with relevant experimental results. Moreover, we have also explored reactivity difference for the title reactions in term of some factors derived from methyl group, p-π electronic conjugation, ionization energy (IE), as well as molecular orbital (MO) analysis.
Authors:
Liang Junxi; Wang Yanbin; Zhang Qiang; Li Yu; Geng Zhiyuan; Wang Xiuhong
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2013-1-8
Journal Detail:
Title:  Journal of molecular modeling     Volume:  -     ISSN:  0948-5023     ISO Abbreviation:  J Mol Model     Publication Date:  2013 Jan 
Date Detail:
Created Date:  2013-1-8     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9806569     Medline TA:  J Mol Model     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Affiliation:
College of Chemical Engineering, Northwest University for Nationalities, Lanzhou, Gansu, 730030, China, liangjunxi@yahoo.cn.
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