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Ab initio calculations relevant to the mechanism of chemical carcinogenesis by N ‐nitrosamines. I. The nitrosation of amines
Author(s) -
Reynolds Christopher,
Thomson Colin
Publication year - 1984
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.560260718
Subject(s) - chemistry , solvation , ab initio , computational chemistry , mechanism (biology) , nitrosation , molecule , basis set , organic chemistry , density functional theory , physics , quantum mechanics
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 H 2 O. Geometry optimizations were carried out on reactants, products, and intermediates. The results show that loss of CH 3 + is energetically favorable and this fact has implications with respect to the mechanism of carcinogenesis by dimethylnitrosamine.