Theoretical Study of Oxidation Hydroxylation Reaction Mechanism for Nitrosodimethylamine by Oxygen Atom

Abstract

The oxidation hydroxylation reaction mechanism of nitrosodimethylamine (NDMA) by oxygen atom has been theoretically investigated at the B3LYP/6-31G** level. It is found that the path of the oxidation of the CH bond is easier than the path involving a singlet/triplet crossing. The study of the potential surface shows that both solvent effect at B3LYP/6-31G** level and basis set effect at MP2/6-311G** level in the gas phase have no effect on the oxidation hydroxylation reaction mechanism. The oxidation hydroxylation process of nitrosodimethylamine by atomic oxygen is exothermic reaction and easy to occur.