Programa de Pós-graduação em Física

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Efeitos de solvente sobre propriedades elétricas de compostos mesoiônicos
(Universidade Federal de Goiás, 2010-07-27) SANTOS, Orlei Luiz dos; FONSECA, Tertius Lima da; http://lattes.cnpq.br/8193800922148980
In this work we study the electric properties of mesoionic compounds in the gaseous phase in different solvents, with a special attention to the first hyperpolarizability (β ). The Hartree-Fock (HF) method and the second-order Møller Plesset perturbation theory (MP2) were used to describe the electronic structure. The solvent effects were modelled using the selfconsistent reaction field approach with the Polarizable Continuum Model (PCM) and the electric properties were calculated numerically with the finite field method and analytically with the coupled perturbed Hartree-Fock (CPHF) procedure. The results obtained show the importance of inclusion of the solvent effects with significant alteration in the values of the electric properties as compared with the results in the gaseous phase. Nevertheless, such properties are almost not affected by changes in the solvent polarity. Comparisons between the HF and MP2 results indicate that the first hyperpolarizability is particularly sensitive to the inclusion of the electron correlation effects. In addition, a substantial increase in the β values is observed with the incorporation of a strong electron acceptor group.