NIR-FT Raman and infrared spectra and ab initio computations of glycinium oxalate

Spectrochim Acta A Mol Biomol Spectrosc. 2004 Jan;60(1-2):173-80. doi: 10.1016/s1386-1425(03)00193-8.

Abstract

The single crystals of glycinium oxalate are grown by slow evaporation technique and vibrational spectral analysis is carried out using NIR-FT Raman and FT-IR spectra. The ab initio quantum computations are also performed at HF/6-31 G(d) level to derive the optimized geometry, atomic charges and vibrational frequencies of the glycinium oxalate molecule. Vibrational analysis indicates the presence of peculiar intermolecular C-H...O hydrogen bonding interaction producing "blue shift" of C-H stretching frequency. The vibrational spectra confirm the existence of NH3(+) in glycinium oxalate. Hydroxyl vibrations with different inter and intra molecular H-bonding are analysed, supported by computed results.

MeSH terms

  • Carbon / chemistry
  • Glycine / chemistry*
  • Hydrocarbons
  • Hydrogen / chemistry
  • Hydrogen Bonding
  • Methane / analogs & derivatives*
  • Methane / chemistry
  • Models, Chemical
  • Oxalates / chemistry*
  • Spectrophotometry, Infrared / methods*
  • Spectroscopy, Fourier Transform Infrared / methods*
  • Spectrum Analysis, Raman / methods*
  • Thermodynamics

Substances

  • Hydrocarbons
  • Oxalates
  • carbene
  • Carbon
  • Hydrogen
  • Methane
  • Glycine