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Crystals 2017, 7(6), 158;

Effects of Changing Substituents on the Non-Linear Optical Properties of Two Coumarin Derivatives

Instituto de Física, Universidade Federal de Goiás, 74690-900 Goiânia, GO, Brazil
Departamento de Física, Universidade Federal da Paraíba, 58051-970 João Pessoa, PB, Brazil
Escola de Ciências Exatas e da Computação, Pontifícia Universidade Católica de Goiás, 74605-10 Goiânia, GO, Brazil
Campus de Ciências Exatas e Tecnológicas, Universidade Estadual de Goiás, 75001-970 Anápolis, GO, Brazil
Universidade Paulista, 74845-090 Goiânia, GO, Brazil
Authors to whom correspondence should be addressed.
Academic Editors: Ning Ye and Rukang Li
Received: 21 March 2017 / Revised: 15 May 2017 / Accepted: 25 May 2017 / Published: 27 May 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 ( C 18 H 15 NO 3 ) and ( C 18 H 15 NO 4 ). 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. View Full-Text
Keywords: non-linear optical properties; (hyper) polarizabilities; organic crystal; HOMO-LUMO energies non-linear optical properties; (hyper) polarizabilities; organic crystal; HOMO-LUMO energies

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Baseia, B.; Osório, F.A.P.; Lima, L.F.; Valverde, C. Effects of Changing Substituents on the Non-Linear Optical Properties of Two Coumarin Derivatives. Crystals 2017, 7, 158.

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