Molecular structure of hybrid imino-chalcone in the solid state: x-ray diffraction, spectroscopy study and third-order nonlinear optical properties
dc.creator | Custodio, Jean Marcos Ferreira | |
dc.creator | Santos, Florisberto Garcia dos | |
dc.creator | Vaz, Wesley Fonseca | |
dc.creator | Cunha, Carlos Eduardo Peixoto da | |
dc.creator | Silveira, Rafael Gomes da | |
dc.creator | Anjos, Murilo Machado dos | |
dc.creator | Campos, Carlos Eduardo Maduro de | |
dc.creator | Oliveira, Guilherme Roberto de | |
dc.creator | Martins, Felipe Terra | |
dc.creator | Silva, Cameron Capeletti da | |
dc.creator | Valverde, Clodoaldo | |
dc.creator | Baseia, Basilio | |
dc.date.accessioned | 2023-11-27T15:22:59Z | |
dc.date.available | 2023-11-27T15:22:59Z | |
dc.date.issued | 2019 | |
dc.description.abstract | A 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.citation | CUSTODIO, 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.doi | 10.1016/j.molstruc.2017.12.023 | |
dc.identifier.isbn | 0022-2860 | |
dc.identifier.issn | e- 1872-8014 | |
dc.identifier.uri | https://www.sciencedirect.com/science/article/abs/pii/S0022286017316435?via%3Dihub | |
dc.language.iso | eng | |
dc.publisher.country | Holanda | |
dc.publisher.department | Instituto de Química - IQ (RMG) | |
dc.rights | Acesso Restrito | |
dc.subject | Non-linear optical properties | |
dc.subject | Hirshfeld surface | |
dc.subject | Chalcones | |
dc.title | Molecular structure of hybrid imino-chalcone in the solid state: x-ray diffraction, spectroscopy study and third-order nonlinear optical properties | |
dc.type | Artigo |
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