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Quantum chemical study on the reaction mechanism of OBrO radical with OH radical

✍ Scribed by Min Zhao; Yan-Ling Zhao; Peng-Jun Liu; Ying-Fei Chang; Xiu-Mei Pan; Zhong-Min Su; Rong-Shun Wang

Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
374 KB
Volume
22
Category
Article
ISSN
0256-7660

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✦ Synopsis

Abstract

The reaction mechanism of OBrO with OH has been studied using the B3LYP/6‐311+G(d,p) and the high‐level electron‐correlation CCSD(T)/6‐311+G(d,p) at single‐point. The results show that the title reaction could probably proceed by four possible schemes, generating HOBr+O~2~, HBr+O~3~, BrO+HO~2~ and HOBrO~2~ products, respectively. The main channel is the one to yield HOBr + O~2~. The whole reaction involves the formation of three‐membered, four‐membered and five‐membered rings, followed by the complicated processes of association, H‐shift, Br‐shift and dissociation. All routes are exothermic.

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