Z. Li
2006
Citations
0
Influential Citations
2
Citations
Journal
Chemical Journal of Chinese Universities-chinese
Abstract
The anchimeric assistant mechanism of the second electrophilic region on β-methylnitrosopiperazine was studied by using ab initio and density functional theory(DFT) method with the 6-311G(d) basis set. The results show that the anchimeric assistance of N′ atom on the piperazine ring or the oxygen atom on the N′-substituted group enhances the reactivity of β-methylnitrosopiperazine metabolites, which can be used to explain the phenomenon that the carcinogenicity of methyl substituted N-nitrosopiperazines is much more potent than that of their parent compounds. This research provids a theoretical evidence for the formation of the second electrophilic region on the γ-positions of N-nitrosopiperazines in their carcinogenic metabolism.