Experimental and molecular modeling study of a novel arylsulfonamide chalcone
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2019
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Chalcones have been reported to present biological activities that are potentialized when a sulfonamide group is attached. A comprehensive structural study was performed for arylsulfonamide chalcone N-(2-(3–4-methoxyphenyl-propanoyl)-phenyl)-benzene-sulfonamide in order to describe its supramolecular arrangement and its physicochemical properties. The molecular packing arrangement was described by X-ray diffraction and Hirshfeld surfaces (HS). Theoretical calculations were performed using density functional theory (DFT), molecular electrostatic potential (MEP) mapping, ab initio Car-Parrinelo molecular dynamics (CPMD) and the quantum theory of atoms in molecules (QTAIM). The solid-state arrangement is stabilized by C– H⋯O and C–H⋯π interactions observed on HS and MEP map. The topological analysis was evaluated by QTAIM.
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Arylsulfonamide chalcone, Hirshfeld surfaces, CPMD, DFT
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DUARTE, Vitor S. et al. Experimental and molecular modeling study of a novel arylsulfonamide chalcone. Journal of Molecular Modeling, [s. l.], v. 25, e208, 2019.
DOI: 10.1007/s00894-019-4082-8. Disponível em: https://link.springer.com/article/10.1007/s00894-019-4082-8. Acesso em: 17 ago. 2023.