Synthesis, characterization, and third-order nonlinear optical properties of a new neolignane analogue

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dc.creatorVaz, Wesley Fonseca
dc.creatorCustodio, Jean Marcos Ferreira
dc.creatorSilveira, Rafael Gomes da
dc.creatorCastro, Adailton Neres de
dc.creatorCampos, Carlos Eduardo Maduro de
dc.creatorAnjos, Murilo Machado dos
dc.creatorOliveira, Guilherme Roberto de
dc.creatorValverde, Clodoaldo
dc.creatorBaseia, Basilio
dc.creatorNapolitano, Hamilton Barbosa
dc.date.accessioned2023-12-05T11:27:14Z
dc.date.available2023-12-05T11:27:14Z
dc.date.issued2016
dc.description.abstractRecently, a wide number of pharmacological activities, such as anti-leishmanial, antioxidant and antitumor, have been discovered for neolignane analogues. To provide a view of the non-linear optical behavior of the third order of the crystal 2-(4-nitrophenoxy)-1-phenylethanone (NPH-PE) in the static and dynamic cases, we calculated its linear polarizability (a) and second hyperpolarizability (g). We used a new supermolecule approach combined with an iterative electrostatic system whose atoms of the neighboring molecules are represented by point charges. A comprehensive investigation of NPH-PE is reported by single crystal X-ray diffraction and FT-Raman and NMR spectroscopy. In addition, a combination of density functional theory (DFT) with the CAM-B3LYP functional and the 6-311+G(d) basis set was used to calculate the molecular structure optimization, the vibrational frequencies, and the intensity of the vibrational bands. Concerning the values of the third-order optical nonlinearity, the second hyperpolarizability of the embedded molecule showed an increase of 125 058% in comparison with the corresponding result in the static case.
dc.identifier.citationVAZ, Wesley F. et al. Synthesis, characterization, and third-order nonlinear optical properties of a new neolignane analogue. RSC Advances, Londres, v. 6, p. 79215-79227, 2016. DOI: 10.1039/C6RA14961H. Disponível em: https://pubs.rsc.org/en/content/articlelanding/2016/ra/c6ra14961h. Acesso em: 13 set. 2023.
dc.identifier.doi10.1039/C6RA14961H
dc.identifier.issne- 2046-2069
dc.identifier.urihttps://pubs.rsc.org/en/content/articlelanding/2016/ra/c6ra14961h
dc.language.isoeng
dc.publisher.countryGra-bretanha
dc.publisher.departmentInstituto de Física - IF (RMG)
dc.rightsAcesso Restrito
dc.titleSynthesis, characterization, and third-order nonlinear optical properties of a new neolignane analogue
dc.typeArtigo

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