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.

中文翻译：

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(E)-3-(4-bromothiophen-2-yl)-1-(5-bromothiophen-2-yl)prop-2-en-1-one 的合成、光谱表征、晶体结构和理论研究

摘要 查耳酮衍生物因其多种药理活性而备受关注。它们结构的变化显示出高度的多样性，这已被证明会导致广泛的生物活动。本研究重点介绍了含有溴噻吩部分的查耳酮的合成，并通过 FT-IR、NMR 和 X 射线衍射法确认了晶体结构的光谱特征。化合物 C11H6Br2OS2 在空间群为 P21/n 的单斜晶系中结晶。晶体结构揭示了超分子环基序R 2 1 (6) 和R 2 2 (10)。Hirshfeld 结构分析量化了晶体环境中涉及的分子间相互作用。使用密度泛函理论在 B3LYP/6-311G+(d, p) 用于证实实验结果的水平基组。此外，前沿分子轨道分析揭示了电化学参数。分子静电势图和原子电荷分析确定了分子系统中的正、负和中性反应位点。