Abstract

Sulfonamides are used as antibacterial drugs for decades. 3-bromo-N-(3-fluorophenyl) benzenesulfonamide is synthesized by the amidation reaction. The structure of the title compound is confirmed by FTIR, ¹H and ¹³C NMR, and MS spectroscopies. At the same time, the single crystal of the compound is analyzed by X-ray diffraction and the conformational analysis is performed. Density functional theory (DFT) is used to further calculate the molecular structure, and the results are consistent with the X-ray diffraction results. In addition, DFT is also used to calculate and analyze the electrostatic potential and the frontier molecular orbital of the molecule, which provides some references for the analysis of the physical and chemical properties of the molecule. In addition, vibrational frequencies are analyzed, revealing some physicochemical properties of the title compound.

中文翻译：

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3-溴-N-(3-氟苯基)苯磺酰胺的合成、表征、晶体结构和DFT研究

摘要

数十年来，磺胺类药物一直被用作抗菌药物。3-溴-N- (3-氟苯基)苯磺酰胺通过酰胺化反应合成。标题化合物的结构经 FTIR、¹ H 和¹³C NMR 和 MS 光谱。同时对化合物的单晶进行X射线衍射分析，进行构象分析。使用密度泛函理论（DFT）进一步计算分子结构，结果与X射线衍射结果一致。此外，DFT还用于计算和分析分子的静电势和前沿分子轨道，为分子理化性质的分析提供一些参考。此外，还分析了振动频率，揭示了标题化合物的一些物理化学特性。