An investigations on the molecular structure, FT-IR, FT-Raman and NMR spectra of 1-(p-tolylsulfonyl) pyrrole by theoretical and experimental approach

ERDOĞDU Y., Saglam S., Gulluoglu M. T.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.146, ss.88-96, 2015 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 146
  • Basım Tarihi: 2015
  • Doi Numarası: 10.1016/j.saa.2015.03.031
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.88-96
  • Anahtar Kelimeler: 1-(p-Tolylsulfonyl) pyrrole, B3LYP, Infrared, Raman and NMR spectra, VIBRATIONAL-SPECTRA, CONFORMATIONAL-ANALYSIS, MULTIPLE INTERACTION, NBO ANALYSIS, COMPUTATIONS, TRANSITION, ETHYL, ACID, FORM, DFT
  • Gazi Üniversitesi Adresli: Evet

Özet

Fourier-Transform-Infrared, Fourier-Transform-Raman and Nuclear Magnetic Rezonans spectra of 1-(p-tolylsulfonyl) pyrrole molecule have been recorded. In the powder form, vibrational spectra of 1-(p-tolylsulfonyl) pyrrol molecule were investigated in the region 4000-400 cm(-1) and 3500-50 cm(-1), respectively. The conformational analysis, geometrical structure, molecular electrostatic potential map, HOMO-LUMO and vibrational spectroscopic properties of the isolated 1-(p-tolylsulfonyl) pyrrole molecule have also been carried out at the Molecular Mechanic and Density Functional Theory approaches. Density Functional Theory results have been associated with Scaled Quantum Mechanics Force Field for fitting between the theoretical and the experimental frequencies. (C) 2015 Elsevier B.V. All rights reserved.