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• W2016603605 abstract "The reaction mechanism of multi-step reaction for the formation of the ultimate carcinogen CH3N2+ from nitrosodimethylamine (NDMA) has been theoretically investigated at the B3LYP/6-31G** level. For the hydroxylation reaction of NDMA by oxygen atom, it is found that the path of the oxydation of the CH bond is easier than the path involving singlet/triplet crossing. The study of the potential surface shows that the decomposition of α-hydroxy-NDMA to monomethylnitrosamine has a relatively large energy barrier. The last step involves isomerization and protonation." @default.
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• W2016603605 date "2006-02-01" @default.
• W2016603605 modified "2023-10-06" @default.
• W2016603605 title "Theoretical study of reaction mechanism for subsequent carcinogenic metabolites by nitrosodimethylamine" @default.
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• W2016603605 doi "https://doi.org/10.1016/j.theochem.2005.11.012" @default.
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