Synthesis, characterization, crystal structure, and DFT study
of 3-bromo-N-(3-fluorophenyl)benzenesulfonamide
- Received: December, 8, 2020
- Accepted for publication: December, 17, 2020
- DOI 10.26902/JSC_id74454
- Views: 249
1 College of Chemistry and Chemical Engineering, Guizhou University, Guiyang, P. R. China
2 Jiulongpo People's Hospital, Chongqing, P. R. China
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.
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.
Keywords: benzene sulfonamide, synthesis, X-ray diffraction, DFT
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Импакт-фактор 2023 1.2 |
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Срок опубликования 4 мес |
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