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  • Chem Sci Trans., 2014, 3(2),  pp 624-633  

    DOI:10.7598/cst2014.764

    Research Article

    Experimental and Theoretical Investigation and NBO Analysis on the Structure of Pregabalin

  • S. HARIKRISHNAN and T.J.BHOOPATHY
  • PG and Research Department of Physics, Pachaiyappa’s College, Chennai- 600030, Tamilnadu, India
  • Abstract

    A systematic vibrational spectroscopic assignment and analysis of pregabalin has been carried out by using FTIR, FT-Raman spectral data. The vibrational analysis were aided by electronic structure calculations-hybrid density functional methods (B3LYP) performed with 6-31G(d,p) basis set. Molecular equilibrium geometries, electronic energies, natural bond order analysis, IR intensities and harmonic vibrational frequencies have been computed. The assignments proposed based on the experimental IR and Raman spectra have been reviewed and selected assignment of the observed spectra have been proposed. The electronic properties, such as HOMO and LUMO energies and λmax were determined by time-dependent DFT (TD-DFT) method. The thermodynamic functions of the title molecule were also performed using DFT method.

    Keywords

    Pregabalin, Vibrational spectra, DFT

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