Determination of structural and vibrational spectroscopic properties of 2-, 3-, 4-nitrobenzenesulfonamide using FT-IR and FT-Raman experimental techniques and DFT quantum chemical calculations

In this work, the molecular conformation and vibrational analysis of 2-, 3-, 4-nitrobenzenesulfonamide (abbreviated as 2-, 3-, 4-NBSA) were presented for the ground state using experimental techniques (FT-IR and FT-Raman) and density functional theory (DFT) employing B3LYP exchange correlation with the 6-311++G(d,p) basis set. The complete assignments of fundamental vibrations were performed on the basis of the experimental results and total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. The effects of the nitro group substituent on the characteristic benzene sulfonamides bands in the spectra were discussed. Raman activities calculated by DFT method have been converted to the corresponding Raman intensities using Raman scattering theory. Optimized structure of compounds were interpreted and compared with the earlier reported experimental values for studied molecules. The observed and the calculated geometric parameters and vibrational wavenumbers were compared and found to be in good agreement.

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► Molecular structure of 2-, 3-, 4-nitrobenzenesulfonamide molecules was studied using DFT/B3LYP.
► Spectroscopic properties of organic molecule were examined by FT-IR, FT-Raman techniques and DFT.
► The complete assignments are performed on the basis of the total energy distribution (TED).
► All results were compared with experimental (FT-IR and FT-Raman) spectra.