Hydroxylation Reaction Mechanism for Nitrosodimethylamine by Oxygen Atom |
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| Authors: | LI Lan LIN Xiao-yan and LI Zong-he |
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| Institution: | 1. College of Sciences, Shanghai Institute of Technology, Shanghai 200235, P. R. China;
2. College of Chemistry, Beijing Normal University, Beijing 100875, P. R. China |
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| Abstract: | 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. |
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| Keywords: | Nitrosodimethylamine(NDMA) Hydroxylation B3LYP MP2 |
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