Molecular structure of hybrid imino-chalcone in the solid state: x-ray diffraction, spectroscopy study and third-order nonlinear optical properties

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dc.creatorCustodio, Jean Marcos Ferreira
dc.creatorSantos, Florisberto Garcia dos
dc.creatorVaz, Wesley Fonseca
dc.creatorCunha, Carlos Eduardo Peixoto da
dc.creatorSilveira, Rafael Gomes da
dc.creatorAnjos, Murilo Machado dos
dc.creatorCampos, Carlos Eduardo Maduro de
dc.creatorOliveira, Guilherme Roberto de
dc.creatorMartins, Felipe Terra
dc.creatorSilva, Cameron Capeletti da
dc.creatorValverde, Clodoaldo
dc.creatorBaseia, Basilio
dc.date.accessioned2023-11-27T15:22:59Z
dc.date.available2023-11-27T15:22:59Z
dc.date.issued2019
dc.description.abstractA comprehensive structural study of the compound (2E)-1-((E)-4-(4-methoxybenzylideneamino)phenyl)-3-(4-methoxyphenyl)prop-2-en-1-one was carried out in this work. Single crystal X-ray diffraction (SCXRD), X-ray powder diffraction (XRPD), NMR, Raman and Infrared spectroscopies, and DFT calculations were performed for characterization of this iminochalcone hybrid. Intermolecular interactions were described by Hirshfeld surface analysis derived from crystal structure. Reactivity and intramolecular charge transfer were investigated using the frontier molecular orbitals and molecular electrostatic potential. In addition, we have calculated the Nonlinear Optical Properties at the CAM-B3LYP/6–311+g(d) level of theory in the presence of different solvents (gas-phase, acetone, chloroform, dichloromethane, dimethyl sulfoxide, ethanol, methanol, and water), being found meaningful NLO parameters for our compound. At last, there is a good agreement between calculated and experimental IR spectrum, allowing the assignment of some of normal vibrational modes of the iminochalcone hybrid.
dc.identifier.citationCUSTODIO, J. M. F. et al. Molecular structure of hybrid imino-chalcone in the solid state: x-ray diffraction, spectroscopy study and third-order nonlinear optical properties. Journal of Molecular Structure, Amsterdam, v. 1157, p. 210-221, 2018. DOI: 10.1016/j.molstruc.2017.12.023. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0022286017316435?via%3Dihub. Acesso em: 27 nov. 2023.
dc.identifier.doi10.1016/j.molstruc.2017.12.023
dc.identifier.isbn0022-2860
dc.identifier.issne- 1872-8014
dc.identifier.urihttps://www.sciencedirect.com/science/article/abs/pii/S0022286017316435?via%3Dihub
dc.language.isoeng
dc.publisher.countryHolanda
dc.publisher.departmentInstituto de Química - IQ (RMG)
dc.rightsAcesso Restrito
dc.subjectNon-linear optical properties
dc.subjectHirshfeld surface
dc.subjectChalcones
dc.titleMolecular structure of hybrid imino-chalcone in the solid state: x-ray diffraction, spectroscopy study and third-order nonlinear optical properties
dc.typeArtigo

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