2023-04-202023-04-202017BASEIA, 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.e- 2073-4352http://repositorio.bc.ufg.br/handle/ri/22380In 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.engAcesso AbertoNon-linear optical propertiesHOMO-LUMO energies(Hyper) polarizabilitiesOrganic crystalArtigohttps://doi.org/10.3390/cryst7060158