title: FT-IR, FT-Raman spectra, and DFT computations of the vibrational spectra and molecular geometry of chlorzoxazone.
abstract: 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.
authors.affiliation: Department of Physics, Faculty of Sciences, Gazi University, Teknikokullar 06500, Ankara, Turkey. Electronic address: senayy@gazi.edu.tr.
authors.forename: Senay
authors.initials: S
authors.lastname: Yurdakul
authors.affiliation: Department of Mathematics, Faculty of Arts and Sciences, Middle East Technical University, Çankaya 06800, Ankara, Turkey.
authors.forename: Murat
authors.initials: M
authors.lastname: Yurdakul
mesh_terms: D002753:Chlorzoxazone / Q000737:chemistry*; D007536:Isomerism; D008958:Models, Molecular; D008968:Molecular Conformation; D009125:Muscle Relaxants, Central / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D009125:Muscle Relaxants, Central; D002753:Chlorzoxazone
keywords: Chlorzoxazone; DFT; IR and Raman spectra; Solvent effects; Tautomers