A theoretical study of N-nitrosamine metabolites: Possible alkylating species in carcinogenesis by N,N'-dimethyl nitrosamine

The results of ab initio calculations using a 4–21G basis set are reported for various possible metabolites of N,N'-dimethylnitrosamine. The relevance of these results to the nature of the alkylating agent is discussed. Although the calculations widen the range of possible alkylating agents that need to be considered, the diazonium ion appears to be the most likely candidate.