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

Title

Ismail

Publisher

warad

Publisher Country

Palestine

Publication Type

Prtinted only

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Year

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Pages

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