ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
Various isomers of CH3(H2O)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 CH3OH from CH3(H2O)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.
Zusätzliches Material:
2 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560320111
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