Second-order nonlinear optical properties of two chalcone derivatives: insights from sum-over-states

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dc.creatorCustodio, Jean Marcos Ferreira
dc.creatorD´Oliveira, Giulio Demetrius Creazzo
dc.creatorGotardo, Fernando
dc.creatorCocca, Leandro Henrique Zucolotto
dc.creatorDe Boni, Leonardo
dc.creatorNoda Pérez, Caridad
dc.creatorNapolitano, Hamilton Barbosa
dc.creatorOsorio, Francisco Aparecido Pinto
dc.creatorValverde, Clodoaldo
dc.date.accessioned2023-08-22T10:43:44Z
dc.date.available2023-08-22T10:43:44Z
dc.date.issued2021
dc.description.abstractIn this study, a combined experimental and theoretical study of the nonlinear optical properties (NLO) of two chalcone derivatives, (E)-3-(2-methoxyphenyl)-1-(2-(phenylsulfonylamine)phenyl)prop-2-en-1-one (MPSP) and (E)-3-(3-nitrophenyl)-1-(2-(phenylsulfonylamine)phenyl)prop-2-en-1-one (NPSP), in DMSO is reported. The single crystal structures of the compounds, which differ only by the type and position of one substituent, were grown using the slow evaporation technique, and the main structural differences are discussed. The two-photon absorption and first-order hyperpolarizability measurements were performed via the Z-scan technique and hyper-Rayleigh scattering experiment in DMSO. The theoretical calculations were performed using the Density Functional Theory (DFT) at the CAM-B3LYP/6-311++G(d,p) level, and the sum-over-states (SOS) approach in both static and dynamic cases. Besides the electron conjugation achieved by the aromatic rings, olefins, and carbonyl groups, both compounds have a nearly flat chalcone backbone, which is believed to contribute to the nonlinear optical properties. MPSP and NPSP have different positions, even though they have roughly the same conformation and form C–H⋯O interactions. For several studied frequencies, the HRS first hyperpolarizability values for MPSP are greater than those for NPSP, indicating that in most cases the NLO properties of MPSP are better. The comparison among the theoretical and experimental HRS first hyperpolarizability results showed a good agreement. In addition, the two-dimensional second order nonlinear optical spectra obtained from the sum-over-states model indicate good second-order NLO responses of the two chalcone derivatives under external fields. Our findings are important not only to show the potential nonlinear optical application of the two new compounds but also to gain an insight into how different chemical compositions might affect the crystal structures and physico-chemical properties.pt_BR
dc.identifier.citationCUSTODIO, Jean M. F. et al. Second-order nonlinear optical properties of two chalcone derivatives: insights from sum-over-states. Physical Chemistry Chemical Physics, v. 23, n. 10, p. 6128-6140, 2021. DOI: 10.1039/D0CP06469F. Disponível em: https://pubs.rsc.org/en/content/articlelanding/2021/CP/D0CP06469F. Acesso em: 17 ago. 2023.pt_BR
dc.identifier.doi10.1039/D0CP06469F
dc.identifier.issne- 1463-9084
dc.identifier.urihttps://pubs.rsc.org/en/content/articlelanding/2021/CP/D0CP06469F
dc.language.isoengpt_BR
dc.publisher.countryGra-bretanhapt_BR
dc.publisher.departmentInstituto de Química - IQ (RMG)pt_BR
dc.rightsAcesso Restritopt_BR
dc.titleSecond-order nonlinear optical properties of two chalcone derivatives: insights from sum-over-statespt_BR
dc.typeArtigopt_BR

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