Molecular modelling and optical properties of a novel fluorinated chalcone

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dc.creatorCustodio, Jean Marcos Ferreira
dc.creatorGuimarães Neto, J. J. A.
dc.creatorAwad, R.
dc.creatorQueiroz, J. E.
dc.creatorVerde, G. M. V.
dc.creatorMottin, Melina
dc.creatorNeves, Bruno Junior
dc.creatorAndrade, Carolina Horta
dc.creatorAquino, Gilberto Lúcio Benedito de
dc.creatorValverde, Clodoaldo
dc.creatorOsorio, Francisco Aparecido Pinto
dc.creatorBaseia, Basilio
dc.creatorNapolitano, ‪Hamilton Barbosa
dc.date.accessioned2023-04-20T13:48:06Z
dc.date.available2023-04-20T13:48:06Z
dc.date.issued2020
dc.description.abstractChalcones exhibit a broad spectrum of biological activities, mainly due to a,bunsaturated ketone, and are precursors of the biosynthesis of flavonoids present in plants. These compounds have been shown to be useful in the biological approach, proven by the broad spectrum of biological activities reported, and also in the technological approach, considering their potential as nonlinear optic (NLO) material. In this context, this work aimed to examine the crystallization and characterization of fluorinated chalcone (E)-1-(4-fluorophenyl)-3-(4-isopropylphenyl)prop-2-e n-1-one (DFC). A comprehensive structural study of DFC was carried out to understand the process of stabilizing the crystalline lattice through X-ray diffraction, infrared spectroscopy, and molecular modeling studies. Finally, the electrical properties of DFC were calculated by using the supermolecule method (SM). DFC molecules are connected by means of CAH O and CAH F intermolecular contacts, forming dimers which play an important role in the stabilization of crystal packing. Molecular modeling studies indicated that this compound could act as an anti-tuberculosis ligand because of its high binding affinity with the M. tuberculosis enoyl-acyl carrier protein, InhA. On the other hand, theoretical calculations were performed to evaluate the NLO properties of DFC and indicated that it showed good potential.pt_BR
dc.identifier.citationCUSTODIO, J. M. F. et al. Molecular modelling and optical properties of a novel fluorinated chalcone. Arabian Journal of Chemistry, Riyadh, v. 13, p. 3362-3371, 2020. DOI: 10.1016/j.arabjc.2018.11.010 . Disponível em: https://www.sciencedirect.com/science/article/pii/S1878535218302326?via%3Dihub. Acesso em: 17 abr. 2023.pt_BR
dc.identifier.doihttps://doi.org/10.1016/j.arabjc.2018.11.010
dc.identifier.issn1878-5352
dc.identifier.urihttp://repositorio.bc.ufg.br/handle/ri/22372
dc.language.isoengpt_BR
dc.publisher.countryOutrospt_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.subjectMolecular modelingpt_BR
dc.subjectFluorinated chalconept_BR
dc.subjectNLO propertiespt_BR
dc.titleMolecular modelling and optical properties of a novel fluorinated chalconept_BR
dc.typeArtigopt_BR

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