Hydrated carbonium ions as possible nitrosamine metabolites: An ab initio study

Various isomers of CH3(H2O)urn:x-wiley:00207608:media:QUA560320111:tex2gif-stack-1 (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 CH3OH from CH3(H2O)urn:x-wiley:00207608:media:QUA560320111:tex2gif-stack-2, 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.