Ab initio calculations relevant to the mechanism of chemical carcinogenesis by N‐nitrosamines. I. The nitrosation of amines

C. Reynolds, C. Thomson

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

Ab initio calculations have been carried out on the reaction of NO+ with amines, using a 4‐21G basis set. The influence of solvation was investigated using one to three molecules of H2O. Geometry optimizations were carried out on reactants, products, and intermediates. The results show that loss of CH3+ is energetically favorable and this fact has implications with respect to the mechanism of carcinogenesis by dimethylnitrosamine.
Original languageEnglish
Pages (from-to)167-181
JournalInternational Journal of Quantum Chemistry
Volume26
Issue numberS11
DOIs
Publication statusPublished - Mar 1984
Externally publishedYes

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