K. Bhat, A. Garg, M. Trachtman
Aug 1, 2001
Citations
0
Influential Citations
5
Citations
Journal
Dyes and Pigments
Abstract
We report the results of a computational study of the possible metabolites of 4-aminoazobenzene (AAB) and its monomethoxy derivatives using density functional theory (DFT) and the semiempirical AM1 method. These calculations identify several factors that may influence the radically different carcinogenic activities of 2-methoxy-and 3-methoxy-AAB.