Computational study of the reaction mechanism of benzylperoxy radical with HO2 in the gas phase

The triplet and singlet potential energy surfaces for the reaction of C6H5CH2O2 with HO2 have been explored by ab initio molecular orbital calculations. The mechanisms for formation of possible product channels involved in both triplet and singlet potential energy surfaces have been predicted using a dual-level approach to density functional theory (B3LYP/6-311++G(3df,3pd)//B3LYP/6-311G(d,p)). Our results show that the products C6H5CH2OOH + 3O2 are the major products, while the products C6H5C(O)H + OH + HO2 are the secondary products. The other products may be minor or negligible in the overall reaction of C6H5CH2O2 + HO2.