Produção Nacional
Electronic indices from semi-empirical calculations to identify carcinogenic activity of polycyclic aromatic hydrocarbons
2000; Elsevier BV; Volume: 505; Issue: 1-3 Linguagem: Inglês
10.1016/s0166-1280(99)00336-x
ISSN1872-7999
AutoresP.M.V.B. Barone, Rafael Silveira Braga, Alexandre Camilo, Douglas S. Galvão,
Tópico(s)Advanced Chemical Physics Studies
ResumoAbstract 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.
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