Metabolites of monomethoxy-4-aminoazobenzene dyes: a computational study

Authors
Bhat, KL Garg, A Trachtman, M Bock, CW
Citation
Kl. Bhat et al., Metabolites of monomethoxy-4-aminoazobenzene dyes: a computational study, DYE PIGMENT, 50(2), 2001, pp. 133-150
Citations number
54
Categorie Soggetti
Chemical Engineering
Journal title
DYES AND PIGMENTS
ISSN journal
01437208 → ACNP
Volume
50
Issue
2
Year of publication
2001
Pages
133 - 150
Database
ISI
SICI code
0143-7208(200108)50:2<133:MOMDAC>2.0.ZU;2-H
Abstract
We report the results of a computational study of the possible metabolites of 4-aminoazobenzene (AAB) and its monomethoxy derivatives using density fu nctional theory (DFT) and the semiempirical AMI method. These calculations identify several factors that may influence the radically different carcino genic activities of 2-methoxy-and 3-methoxy-AAB. (C) 2001 Elsevier Science Ltd. All rights reserved.