Synthesis and structural studies on ( E )-3-(2,6-difluorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one: a promising nonlinear optical material

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dc.creatorBorges, I. D.
dc.creatorDanielli, Janine Andressa Vicenzi
dc.creatorSilva, V. E. G.
dc.creatorSallum, Lóide Oliveira
dc.creatorSallum, Lóide Oliveira
dc.creatorQueiroz, Jaqueline Evangelista
dc.creatorDias, L. D.
dc.creatorIermak, Ievgeniia
dc.creatorAquino, Gilberto Lucio Benedito de
dc.creatorCamargo, Ademir João
dc.creatorValverde, Clodoaldo
dc.creatorOsorio, Francisco Aparecido Pinto
dc.creatorBaseia, Basilio
dc.creatorNapolitano, Hamilton Barbosa
dc.date.accessioned2023-04-20T13:52:18Z
dc.date.available2023-04-20T13:52:18Z
dc.date.issued2020
dc.description.abstractA new fluorinated chalcone (E)-3-(2,6-difluorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one was synthesized in 90% yield and crystallized by a slow evaporation technique. Its full structural characterization and purity were determined by scanning electron microscopy, infrared spectroscopy, gas chromatography-mass spectrometry, 1H, 13C and 19F nuclear magnetic resonance, thermal gravimetric analysis (TGA), differential scanning calorimetry (DSC), Raman microspectroscopy, UV-Vis absorption spectroscopy, single crystal X-ray diffraction (XRD) and Hirshfeld surface (HS) analysis. The fluorinated chalcone crystallized in centrosymmetric space group P21/c stabilized by the C–H/O and C–H/F interactions and the p/p contact. The crystalline environment was simulated through the supermolecule approach where a bulk with 378 000 atoms was built. The electric parameters were calculated at the DFT/CAM-B3LYP/6-311++G(d,p) level as function of the electric field frequency. The macroscopic parameters such as linear refractive index and third-order nonlinear susceptibility (c(3)) were calculated, and the results were compared with experimental data obtained from the literature. The c(3)- value for the chalcone crystal is 369.294 10 22 m2 V 2, higher than those obtained from a few similar types of molecule, showing that the chalcone crystal can be considered as a nonlinear optical material. Also, molecular theoretical calculations such as infrared spectrum assignments, frontier molecular orbital analysis and MEP were implemented, revealing that the most positive region is around the hydrogen atoms of the aromatic rings, and electrophilic attack occurs on the carbonyl group.pt_BR
dc.identifier.citationBORGES, I. D. et al. Synthesis and structural studies on ( E )-3-(2,6-difluorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one: a promising nonlinear optical material. RSC Advances, Cambridge, v. 10, p. 22542-22555, 2020. DOI: 10.1039/d0ra03634j. Disponível em: https://pubs.rsc.org/en/content/articlepdf/2020/ra/d0ra03634j. Acesso em: 17 abr. 2023.pt_BR
dc.identifier.doi10.1039/d0ra03634j
dc.identifier.issne- 2046-2069
dc.identifier.urihttp://repositorio.bc.ufg.br/handle/ri/22374
dc.language.isoengpt_BR
dc.publisher.countryGra-bretanhapt_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.titleSynthesis and structural studies on ( E )-3-(2,6-difluorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one: a promising nonlinear optical materialpt_BR
dc.typeArtigopt_BR

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