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

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.