title: Monomer spectroscopic analysis and dimer interaction energies on N-(4-methoxybenzoyl)-2-methylbenzenesulfonamide by experimental and theoretical approaches.
abstract: 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 (400-4000cm(-1)) and Laser-Raman spectra (100-4000cm(-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.
authors.affiliation: Department of Energy Systems, Faculty of Engineering & Architecture, Sinop University, Sinop 57000, Turkey. Electronic address: mkarakayafizik@hotmail.com.
authors.forename: Mustafa
authors.initials: M
authors.lastname: Karakaya
authors.affiliation: Department of Physics, Faculty of Art & Sciences, Bozok University, Yozgat 66100, Turkey; Sorgun Vocational School, Bozok University, Yozgat 66100, Turkey.
authors.forename: Yusuf
authors.initials: Y
authors.lastname: Sert
authors.affiliation: Department of Studies and Research in Chemistry, Tumkur University, Tumkur 572 103, India.
authors.forename: Swamy
authors.initials: S
authors.lastname: Sreenivasa
authors.affiliation: Department of Chemistry, University College of Science, Tumkur University, Tumkur 572 103, India.
authors.forename: Parameshwar Adimoole
authors.initials: PA
authors.lastname: Suchetan
authors.affiliation: Department of Physics, Faculty of Art & Sciences, Erzincan University, Erzincan 24100, Turkey.
authors.forename: Çağrı
authors.initials: Ç
authors.lastname: Çırak
mesh_terms: D001555:Benzene Derivatives / Q000737:chemistry*; D019281:Dimerization; D006860:Hydrogen Bonding; D008958:Models, Molecular; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013449:Sulfonamides / Q000737:chemistry*
chemical_list: D001555:Benzene Derivatives; D013449:Sulfonamides
keywords: Ab initio; FT-IR spectra; Laser-Raman spectra; M06-2X hybrid functional; Sulfonamide