Molecular modelling and optical properties of a novel fluorinated chalcone
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2020
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Chalcones exhibit a broad spectrum of biological activities, mainly due to a,bunsaturated
ketone, and are precursors of the biosynthesis of flavonoids present in plants. These
compounds have been shown to be useful in the biological approach, proven by the broad spectrum
of biological activities reported, and also in the technological approach, considering their potential
as nonlinear optic (NLO) material. In this context, this work aimed to examine the crystallization
and characterization of fluorinated chalcone (E)-1-(4-fluorophenyl)-3-(4-isopropylphenyl)prop-2-e
n-1-one (DFC). A comprehensive structural study of DFC was carried out to understand the process
of stabilizing the crystalline lattice through X-ray diffraction, infrared spectroscopy, and
molecular modeling studies. Finally, the electrical properties of DFC were calculated by using
the supermolecule method (SM). DFC molecules are connected by means of CAH O and CAH F
intermolecular contacts, forming dimers which play an important role in the stabilization of crystal
packing. Molecular modeling studies indicated that this compound could act as an anti-tuberculosis
ligand because of its high binding affinity with the M. tuberculosis enoyl-acyl carrier protein, InhA.
On the other hand, theoretical calculations were performed to evaluate the NLO properties of DFC
and indicated that it showed good potential.
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Molecular modeling, Fluorinated chalcone, NLO properties
Citação
CUSTODIO, J. M. F. et al. Molecular modelling and optical properties of a novel fluorinated chalcone. Arabian Journal of Chemistry, Riyadh, v. 13, p. 3362-3371, 2020. DOI: 10.1016/j.arabjc.2018.11.010 . Disponível em: https://www.sciencedirect.com/science/article/pii/S1878535218302326?via%3Dihub. Acesso em: 17 abr. 2023.