O IF - Instituto de Física, da Universidade Federal de Goiás, oferece Graduação em: Bacharelado em Física; Licenciatura em Física; Física Médica; e, Engenharia Física.
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Navegando IF - Instituto de Física por Assunto "(Hyper) polarizabilities"
In this article, we study the electric properties of two coumarin derivatives whose difference
stems from the change of substituents at 3-position of the pendant benzene ring (C18H15NO3) and
(C18H15NO4). We use the supermolecule approach to deal with the molecules under the effect
of the crystalline environment to calculate dipole moment, linear polarizability, and second-order
hyperpolarizability, for the isolated and embedded molecules, including the static and dynamic cases
and the presence of solvents. The (hyper) polarizabilities were derived from an iterative process and
an ab initio computational procedure. In addition, we also calculated the HOMO-LUMO energies; at
this point, the objective is to verify the effect of the exchange of substituents on the Band-Gap energy,
an important parameter related to the excitation properties of coumarin compounds.