Quantum Chemical Study on the Reaction Mechanism of OBrO Radical with OH Radical

摘要

The reaction mechanism of OBrO with OH has been studied using the B3LYP/6-31 l+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+O2, HBr+O3, BrO+HO2 and HOBrO2 products, respectively. The main channel is the one to yield HOBr+ O2. 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.