Premium
A theoretical study of N‐nitrosamine metabolites: Possible alkylating species in carcinogenesis by N,N'‐dimethyl nitrosamine
Author(s) -
Thomson Colin,
Reynolds Christopher A.
Publication year - 1986
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560300604
Subject(s) - nitrosamine , chemistry , computational chemistry , carcinogen , ab initio , organic chemistry
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.