FT-IR, FT-Raman spectra, and DFT computations of the vibrational spectra and molecular geometry of chlorzoxazone

YURDAKUL Ş., Yurdakul M.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.126, ss.339-348, 2014 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 126
  • Basım Tarihi: 2014
  • Doi Numarası: 10.1016/j.saa.2014.02.156
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.339-348
  • Anahtar Kelimeler: Chlorzoxazone, DFT, IR and Raman spectra, Tautomers, Solvent effects, CHEMICAL-SHIFTS, 6-HYDROXYCHLORZOXAZONE, BOND
  • Gazi Üniversitesi Adresli: Evet

Özet

Far-IR, mid-IR, and FT-Raman spectra of the chlorzoxazone (CZX) were recorded. The observed vibrational wavenumbers were analyzed and assigned to different normal modes of vibration of the molecule. Density functional calculations were performed to support wavenumber assignments of the observed bands. The equilibrium geometry and harmonic wavenumbers of CZX were calculated by the DFT B3LYP method. All tautomeric forms and dimer form of CZX were determined and optimized. Additionally, experimental FT-IR spectrum in ethanol solution was recorded and compared with solid phase experimental data for the first time. The combination of the DFT B3LYP with polarized continuum model (PCM) was employed to characterize the solvent effects in ethanol solution. (c) 2014 Elsevier B.V. All rights reserved.