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

C.A. Reynolds, C. Thomson

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

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.
Original languageEnglish
Pages (from-to)123-131
Number of pages9
JournalInternational Journal of Quantum Chemistry
Volume32
Issue number1
DOIs
Publication statusPublished - Jul 1987
Externally publishedYes

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