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Type: Artigo de periódico
Title: Electronic indices from semi-empirical calculations to identify carcinogenic activity of polycyclic aromatic hydrocarbons
Author: Barone, PMVB
Braga, RS
Camilo, A
Galvao, DS
Abstract: Recently we have shown that it is possible to group and identify the carcinogenic activity of the polycyclic aromatic hydrocarbons (PAHs) using very simple rules derived from simple Huckel calculations. In this work we have carried out similar calculations using semi-empirical methods in order to investigate whether the derived rules are method dependent. We present PM3 (Parametric Method 3) and ZINDO-CI (Zerner Intermediate Neglect of Differential Overlap-Configuration Interaction) study on the electronic structure of PAHs, Very similar rules, based on the concept of electronic local density of states over specific molecular regions, are derived from PM3 calculations showing that they are essentially method independent. The analysis of the ZINDO-CI results for the intensity of the threshold transitions (first optical transitions) and the composition of the CI contributions also show a differentiated behavior for the strong carcinogenic molecules and the inactive ones. (C) 2000 Elsevier Science B,V. All rights reserved.
Subject: polycyclic aromatic hydrocarbons
chemical carcinogenesis
Country: Holanda
Editor: Elsevier Science Bv
Citation: Journal Of Molecular Structure-theochem. Elsevier Science Bv, v. 505, n. 55, n. 66, 2000.
Rights: fechado
Identifier DOI: 10.1016/S0166-1280(99)00336-X
Date Issue: 2000
Appears in Collections:Unicamp - Artigos e Outros Documentos

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