Synthesis, crystal structure and molecular modeling of a novel Chalcone-Quinolone Hybrid

Abstract

Chalcones and their analogues have been found in nature or synthesized, and several biological activities have been reported to this class of compounds. A comprehensive study on molecular modeling and structural description were performed for a new chalcone-quinolinone hybrid 1-Benzenesulfonyl-3-(4-bromo-benzylidene)-2-(2-ethoxy-phenyl)-2,3-dihydro-1H-quinolin-4-one (CQH) in order to get a better understanding about its supramolecular arrangement and physicochemical properties. Moreover, the crystal structure, molecular interactions and supramolecular arrangement were described by X-ray diffraction with the contribution of Hirshfeld surfaces, and topological analysis to observed molecular interactions was performed by Quantum Theory of Atoms in Molecules (QTAIM). Finally, the electronic study for differences between the solid and gas phases was carried out by Car-Parrinello Molecular Dynamics (CPMD) using Density Functional Theory (DFT).