ISSN:
1432-2234
Keywords:
Molecular orbital
;
Nitrosamine metabolism
;
Monomethyl nitrosamine
;
Methyldiazohydroxide
;
Mechanism
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Monomethylnitrosamine and methyldiazohydroxide are two proposed N-nitrosamine metabolites, which are formally related by an N → O 1,3-proton shift. Their possible interconversion is an important reaction to investigate in elucidating the pathways involved in the decomposition of carcinogenic N-nitrosamines. Self-consistent field molecular orbital studies using a 4-21G basis set, in which solvation is treated using the supermolcule approach, have led to the proposal of a new low energy pathway for their interconversion; this mechanism involves protonation and the implicit involvement of at least two molecules of water.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00531923
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