2014-06-112014-06-112004-09COSTA, Sheila Cristina dos Santos. Métodos teóricos na investigação da estrutura eletrônica do resveratrol e derivados. 2004. 90 f. Dissertação (Mestrado) - Universidade Federal do Pará, Centro de Ciências Exatas e Naturais, Belém, 2004. Programa de Pós-Graduação em Física.https://repositorio.ufpa.br/handle/2011/5054In this work we report na ab initio, density functional and a semiempirical investigation of the ground and vertical excited states and of the spectroscopic properties of resveratrol, a phytoalexin with known antioxidative properties, and of structurally related derivatives as piceatannol, paravinylphenylphenol and resveratrol-dihydroxyl_N (N=1,2 and 3). The results of the simulation of bond length resulting from the photoexcitation and of the corresponding theoretical spectra gives us new insight of how chemical modifications of these molecules could affect the possible physiological properties of resveratrol. Also we report new molecules (piceatannol and resveratrol-dihydroxyl_3) as antioxidative properties by the analysis of molecular parameters and electronic properties.porAcesso AbertoQuímica quânticaAntioxidantesAproximação de Hartree-FockResveratrolDissertaçãoCNPQ::CIENCIAS EXATAS E DA TERRA::FISICA::FISICA DA MATERIA CONDENSADA