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

KARAKAYA M., SERT Y., Sreenivasa S., Suchetan P. A., ÇIRAK Ç.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.142, ss.169-177, 2015 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 142
  • Basım Tarihi: 2015
  • Doi Numarası: 10.1016/j.saa.2015.01.107
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.169-177
  • Anahtar Kelimeler: Sulfonamide, M06-2X hybrid functional, FT-IR spectra, Laser-Raman spectra, Ab initio, QUANTUM-CHEMICAL CALCULATIONS, AB-INITIO HF, VIBRATIONAL SPECTROSCOPY, FT-IR, SEMIEMPIRICAL METHODS, MOLECULAR-STRUCTURE, NBO ANALYSIS, RAMAN, ACID, DFT
  • Yozgat Bozok Üniversitesi Adresli: Evet

Özet

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 center dot center dot center dot O hydrogen bonds, C-H center dot center dot center dot O and aromatic pi...pi 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 center dot center dot center dot O hydrogen bonds and pi...pi interaction for the both dimer structure have also supported that the M06-2X functional of density functional is more effective. (C) 2015 Elsevier B.V. All rights reserved.