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Hydrated carbonium ions as possible nitrosamine metabolites: An ab initio study
Author(s) -
Reynolds Christopher A.,
Thomson Colin
Publication year - 1987
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.560320111
Subject(s) - chemistry , ab initio , carbonium ion , nitrosamine , ion , electronic correlation , computational chemistry , valence (chemistry) , basis set , molecule , organic chemistry , density functional theory , carcinogen
Various isomers of CH 3 (H 2 O) n +(where n = 1–3) have been studied using self‐consistent field gradient techniques. The calculations have largely employed a split valence (4‐21G) basis set, although the effects of polarization functions and electron correlation have been considered for a model system. A mechanism for the formation of CH 3 OH from CH 3 (H 2 O) n + , involving linear hydration chains, is proposed, and the relevance of the results to the various proposed pathways for the decomposition of nitrosamine metabolites is discussed.