TY - JOUR
T1 - A theoretical study of N‐nitrosamine metabolites: Possible alkylating species in carcinogenesis by N,N'‐dimethyl nitrosamine
AU - Thomson, C.
AU - Reynolds, C.A.
PY - 1986/12
Y1 - 1986/12
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?eid=2-s2.0-84987055057&partnerID=MN8TOARS
U2 - 10.1002/qua.560300604
DO - 10.1002/qua.560300604
M3 - Article
SN - 0020-7608
VL - 30
SP - 751
EP - 762
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
IS - 6
ER -