NDLI: DFT study on the reactions of ClO–/BrO– with RCl (R = CH3, C2H5, and C3H7) in gas phase

Content Provider	Springer Nature Link
Author	Junxi, Liang Yanbin, Wang Qiang, Zhang Yu, Li Zhiyuan, Geng Xiuhong, Wang
Copyright Year	2013
Abstract	Gas-phase reactions of ClO–/BrO– with RCl (R = CH3, C2H5, and C3H7) 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 SN2 fashion. Subsequently, two competitive substitution steps, named as SN2-induced substitution and SN2-induced elimination, respectively, would proceed before the initial SN2 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. Figure Energy profiles for the ClO– reactions and BrO–reactions, respectively
Starting Page	1739
Ending Page	1750
Page Count	12
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	19
Issue Number	4
e-ISSN	09485023
Language	English
Publisher	Springer-Verlag
Publisher Date	2013-01-08
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Anion ClO–/BrO– Density functional theory (DFT) Mechanism Computer Applications in Chemistry Molecular Medicine Computer Application in Life Sciences Characterization and Evaluation of Materials Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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