Abstract
Chalcone derivatives have been attracting significant attention due to their various pharmacological activities. Changes in their structures have displayed high degree of diversity that has proven to result in a broad spectrum of biological activities. The present study highlights the synthesis of chalcone containing the bromo-thiophene moiety and spectroscopically characterized by FT-IR, NMR and the crystal structure was confirmed by X-ray diffraction method. The compound, C11H6Br2OS2 crystallizes in monoclinic system with space group P21/n. The crystal structure revealed the supramolecular ring motif �21(6) and�22(10). The Hirshfeld surface analysis quantifies the intermolecular interactions involved in the crystalline environment. The molecular geometry was optimized using density functional theory at B3LYP/6-311G+(d, p) level basis set to substantiate the experimental results. Further, the frontier molecular orbital analysis revealed the electro-chemical parameters. The molecular electrostatic potential map and atomic charge analysis identifies the positive, negative and neutral reactive sites in the molecular system.
Graphical Abstract