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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