Effects of changing substituents on the non-linear optical properties of two coumarin derivatives

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dc.creatorBaseia, Basilio
dc.creatorOsorio, Francisco Aparecido Pinto
dc.creatorLima, Larissa Ferreira
dc.creatorValverde, Clodoaldo
dc.date.accessioned2023-04-20T14:07:47Z
dc.date.available2023-04-20T14:07:47Z
dc.date.issued2017
dc.description.abstractIn 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.pt_BR
dc.identifier.citationBASEIA, 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.pt_BR
dc.identifier.doihttps://doi.org/10.3390/cryst7060158
dc.identifier.issne- 2073-4352
dc.identifier.urihttp://repositorio.bc.ufg.br/handle/ri/22380
dc.language.isoengpt_BR
dc.publisher.countrySuicapt_BR
dc.publisher.departmentInstituto de Física - IF (RG)pt_BR
dc.rightsAcesso Abertopt_BR
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.subjectNon-linear optical propertiespt_BR
dc.subjectHOMO-LUMO energiespt_BR
dc.subject(Hyper) polarizabilitiespt_BR
dc.subjectOrganic crystalpt_BR
dc.titleEffects of changing substituents on the non-linear optical properties of two coumarin derivativespt_BR
dc.typeArtigopt_BR

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