Synthesis, spectral characterization, crystal structure and theoretical investigation of (E)-3-(4-bromothiophen-2-yl)-1-(5-bromothiophen-2-yl)prop-2-en-1-one

Abstract Chalcone derivatives have been attracted 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 R 2 1 ( 6 ) and R 2 2 ( 10 ) . The Hirshfeld structure analysis quantifies the intermolecular interaction 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.