Effects of changing substituents on the non-linear optical properties of two coumarin derivatives
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2017
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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.
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Non-linear optical properties, HOMO-LUMO energies, (Hyper) polarizabilities, Organic crystal
Citação
BASEIA, Basílio; OSÓRIO, Francisco A. P.; LIMA, Larissa Ferreira; VALVERDE, Clodoaldo. Effects of changing substituents on the non-linear optical properties of two coumarin derivatives. Crystals, Basel, v. 7, p. 158, 2017. DOI: 10.3390/cryst7060158. Disponível em: https://www.mdpi.com/2073-4352/7/6/158. Acesso em: 18 abr. 2023.