Substitution effect on a hydroxylated chalcone: conformational, topological and theoretical studies

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dc.creatorCustodio, Jean Marcos Ferreira
dc.creatorVaz, Wesley Fernandes
dc.creatorAndrade, Fabiano Molinos de
dc.creatorCamargo, Ademir João
dc.creatorOliveira, Guilherme Roberto de
dc.creatorNapolitano, Hamilton Barbosa
dc.date.accessioned2024-01-29T13:34:21Z
dc.date.available2024-01-29T13:34:21Z
dc.date.issued2017
dc.description.abstractThe effect of substituents on two hydroxylated chalcones was studied in this work. The first chalcone, with a dimethylamine group (HY-DAC) and the second, with three methoxy groups (HY-TRI) were synthesized and crystallized from ethanol on centrosymmetric space group P21/c. The geometric parameters and supramolecular arrangement for both structures obtained from single crystal X-ray diffraction data were analyzed. The intermolecular interactions were investigated by Hirshfeld surfaces with their respective 2D plot for quantification of each type of contact. Additionally, the observed interactions were characterized by QTAIM analysis, and DFT calculations were applied for theoretical vibrational spectra, localization and quantification of frontier orbitals and potential electrostatic map. The flatness of both structures was affected by the substituents, which led to different monoclinic crystalline packing. The calculated harmonic vibrational frequencies and homo-lumo gap confirmed the stability of the structures, while intermolecular interactions were confirmed by potential electrostatic map and QTAIM analysis.
dc.identifier.citationCUSTODIO, Jean M. F. et al. Substitution effect on a hydroxylated chalcone: conformational, topological and theoretical studies. Journal of Molecular Structure, Amsterdam, v. 1136, p. 69-79, 2017. DOI: 10.1016/j.molstruc.2017.01.076. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0022286017301199?via%3Dihub. Acesso em: 14 dez. 2023.
dc.identifier.doi10.1016/j.molstruc.2017.01.076
dc.identifier.issne- 1872-8014
dc.identifier.issn0022-2860
dc.identifier.urihttps://www.sciencedirect.com/science/article/abs/pii/S0022286017301199?via%3Dihub
dc.language.isoeng
dc.publisher.countryHolanda
dc.publisher.departmentInstituto de Química - IQ (RMG)
dc.rightsAcesso Restrito
dc.titleSubstitution effect on a hydroxylated chalcone: conformational, topological and theoretical studies
dc.typeArtigo

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