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Ab-initio molecular orbital studies on a new mechanism for the interconversion of monomethylnitrosamine and methyldiazohydroxide (1986)

Reynolds, Christopher A. ; Thomson, Colin

Springer

Theoretical chemistry accounts 70 (1986), S. 421-427

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Details

ISSN: 1432-2234

Schlagwort(e): Molecular orbital ; Nitrosamine metabolism ; Monomethyl nitrosamine ; Methyldiazohydroxide ; Mechanism

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: 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.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF00531923

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