Growth and characterization of a new chlorine substituted chalcone: a third order nonlinear optical material

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dc.creatorRibeiro, Ítalo Nuta
dc.creatorPaula, Renata Layse Gonçalves de
dc.creatorWenceslau, Patricia Rafaella Santana
dc.creatorFernandes, Fernanda de Sousa
dc.creatorDuarte, Vitor Santos
dc.creatorVaz, Wesley Fonseca
dc.creatorOliveira, Guilherme Roberto de
dc.creatorValverde, Clodoaldo
dc.creatorNapolitano, Hamilton Barbosa
dc.creatorBaseia, Basilio
dc.date.accessioned2023-12-05T11:15:11Z
dc.date.available2023-12-05T11:15:11Z
dc.date.issued2020
dc.description.abstractIn this present study, the structural, molecular, electronic, thermal studies, and the nonlinear optical (NLO) properties of a newly synthesized chalcone derivative 3-(2-chloro-phenyl)-1-[3-(2-oxo-2-phenyl-ethoxy)-phenyl]-propan-1-one (CPPO) were performed. The molecular structure of titled compound was described by single crystal X-ray diffraction, nuclear magnetic resonance spectroscopy (1H and 13C NMR) and thermal analysis (TGA-DTG analysis). The supramolecular arrangement in solid state was confirmed by Hirshfeld surface analysis and 2D-fingerprint plots. The CPPO compound was crystallized on non-centrosymmetric monoclinic space group P21 and the supermolecule approach (SM) at DFT/CAM-B3LYP/6-311++G(d,p) level was used to analyze the nonlinear optical properties in crystalline environment. The total moment of dipole, the averages of linear polarizability and first and second hyperpolarizabilities, linear refractive index and the third-order nonlinear susceptibility were calculated as function of the electric field frequency. The -value of the CPPO crystal at 532 nm is 266 times greater than the experimental result of organic crystal (2E)-1-(3-bromophenyl)-3-[4(methylsulfanyl)phenyl]prop-2-en-1-one [1], demonstrating that CPPO crystal has good potential for use as NLO material.
dc.identifier.citationRIBEIRO, Italo N. et al. Growth and characterization of a new chlorine substituted chalcone: a third order nonlinear optical material. Journal of Molecular Structure, Amsterdam, v. 1201, e127137, 2020. DOI: 10.1016/j.molstruc.2019.127137. Disponível em: https://www.sciencedirect.com/science/article/pii/S0022286019312463. Acesso em: 13 set. 2023.
dc.identifier.doi10.1016/j.molstruc.2019.127137
dc.identifier.issn0022-2860
dc.identifier.issne- 1872-8014
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S0022286019312463
dc.language.isoeng
dc.publisher.countryHolanda
dc.publisher.departmentInstituto de Física - IF (RMG)
dc.rightsAcesso Restrito
dc.titleGrowth and characterization of a new chlorine substituted chalcone: a third order nonlinear optical material
dc.typeArtigo

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