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 probabl...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+O2, HBr+O3, BrO+HO2 and HOBrO2 products, respec-tively. 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.展开更多
基金Project supported by Ministry of Education (the training project of elitist) Foundation ([2001] 3) and the Young Teacher Fund of Northeast Normal University (No. 111382).
文摘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+O2, HBr+O3, BrO+HO2 and HOBrO2 products, respec-tively. 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.
