Efeitos de solvente sobre propriedades elétricas de compostos mesoiônicos
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Data
2010-07-27
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Universidade Federal de Goiás
Resumo
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.
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Citação
SANTOS, Orlei Luiz dos. Solvent effects on electrical properties of
mesoionic compounds. 2010. 73 f. Dissertação (Mestrado em Ciências Exatas e da Terra) - Universidade Federal de Goiás, Goiânia, 2010.