Monomer spectroscopic analysis and dimer interaction energies on N-(4-methoxybenzoyl)-2-methylbenzenesulfonamide by experimental and theoretical approaches

•The FT-IR and Laser-Raman spectra of the title compound were recorded in solid phase.•The optimized geometry and vibrational frequencies were calculated for the first time.•Hydrogen bondings in dimer structures of the title compound have been evaluated.•The interaction energies have been compared by using HF, B3LYP and M06-2X methods.

In this study, theoretical harmonic vibrational frequencies and geometric parameters of N-(4-methoxybenzoyl)-2-methylbenzenesulfonamide have been investigated by Hartree–Fock (HF), density functional theory (B3LYP hybrid functional) methods with 6-311++G (d,p) basis set, for the first time. Experimental FT-IR (400–4000 cm−1) and Laser-Raman spectra (100–4000 cm−1) of title compound in solid phase have been recorded. Interaction energies, N–H⋯O hydrogen bonds, C–H⋯O and aromatic π⋯π stacking interactions in dimer structures of the title compound have been evaluated by the calculation methods. The dimer calculations have aimed to present the efficacy and performance of M06-2X hybrid functional on the intermolecular interactions and more strongly bound systems for the corrected and interaction energy by the counterpoise correction procedure. The interaction energies by M06-2X approach give more stable results than HF and B3LYP, extremely. The more strongly bonds, especially, on N–H⋯O hydrogen bonds and π⋯π interaction for the both dimer structure have also supported that the M06-2X functional of density functional is more effective.

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