TY - JOUR
T1 - Hydrated carbonium ions as possible nitrosamine metabolites:
T2 - An ab initio study
AU - Reynolds, C.A.
AU - Thomson, C.
PY - 1987/7
Y1 - 1987/7
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?eid=2-s2.0-84987094707&partnerID=MN8TOARS
U2 - 10.1002/qua.560320111
DO - 10.1002/qua.560320111
M3 - Article
SN - 0020-7608
VL - 32
SP - 123
EP - 131
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
IS - 1
ER -