Análise estrutural e topológica de um Novo híbrido sulfonamida-chalcona

Abstract

The crystallography is par excellence an interdisciplinary methodology, contributing in several areas of science, due to its capacity for structural elucidation, subsidizing several studies of properties and application. Such methodology corroborates to the state of the art, contributing for the development of science. In this context, the composition of hybrids between sulfonamides and chalcones becomes relevant, due to recent work showing properties for biological application of such compounds. In the literature, there are described biological properties, such as antimicrobial, antitumor, antithyroid, antimalarial, antioxidant, antiviral, antifungal, antiulcerative and others. The structural elucidation these compounds through the crystallographic methodology allows us to know and study the properties related to molecular structure, for susceptible application. This work presents the structural elucidation and topological description of the supramolecular arrangement of a new hybrid of sulfonamide-chalcone (HSC). X-ray crystallographic methodology was used for resolution and refinement molecular while the geometric parameters were used for analysis of interactions and molecular packaging. Hirshfeld surfaces were performed for analysis of interactions thought electron density and MEP map to locate the most reactive sites. Frontier Orbitals were used to analyze the kinetic stability, and finally, the Quantum Theatrical Theatine in Molecules to perform the topological analysis of HSC. Data from the HSC structure were obtained experimentally by X-ray diffraction by single crystal and were solved by direct methods with SHELXS software. The results show that, the structure is stabilized only by weak interactions (C–H...O and C–H...π interactions), showing planarity in the chalcone moiety, being almost perpendicular to the benzenesulfonamide group. The electrophilic sites are over oxygen atoms and the nucleophilic sites close to the hydrogen atoms and aromatic rings.