摘要
The hydroxylation reaction mechanism of nitrosodimethylamine（NDMA） by oxygen atom was theoretically investigated at the B3LYP/6-31G＊＊ level. It has been found that the path of the oxydation of the C―H 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 different method at more credible MP2/6-311G＊＊ level in the gas phase have no effect on the hydroxylation reaction mechanism. The oxidation hydroxylation process of NDMA by O is exothermic reaction and easy to occur.
The hydroxylation reaction mechanism of nitrosodimethylamine（NDMA） by oxygen atom was theoretically investigated at the B3LYP/6-31G＊＊ level. It has been found that the path of the oxydation of the C―H 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 different method at more credible MP2/6-311G＊＊ level in the gas phase have no effect on the hydroxylation reaction mechanism. The oxidation hydroxylation process of NDMA by O is exothermic reaction and easy to occur.
基金
Supported by the Foundation of Shanghai Municipal Education Commission,China(No.09YZ390)
