title: NIR-FT Raman and infrared spectra and ab initio computations of glycinium oxalate.
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.
authors.affiliation: Department of Physics, Mar Ivanios College, Thiruvananthapuram 695015, Kerala, India.
authors.forename: D
authors.initials: D
authors.lastname: Sajan
authors.forename: J
authors.initials: J
authors.lastname: Binoy
authors.forename: B
authors.initials: B
authors.lastname: Pradeep
authors.forename: K
authors.initials: K
authors.lastname: Venkata Krishna
authors.forename: V B
authors.initials: VB
authors.lastname: Kartha
authors.forename: I
authors.initials: I
authors.lastname: Hubert Joe
authors.forename: V S
authors.initials: VS
authors.lastname: Jayakumar
mesh_terms: D002244:Carbon / Q000737:chemistry; D005998:Glycine / Q000737:chemistry*; D006838:Hydrocarbons; D006859:Hydrogen / Q000737:chemistry; D006860:Hydrogen Bonding; D008697:Methane / Q000031:analogs & derivatives* / Q000737:chemistry; D008956:Models, Chemical; D010070:Oxalates / Q000737:chemistry*; D013055:Spectrophotometry, Infrared / Q000379:methods*; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods*; D013059:Spectrum Analysis, Raman / Q000379:methods*; D013816:Thermodynamics
chemical_list: D006838:Hydrocarbons; D010070:Oxalates; C030011:carbene; D002244:Carbon; D006859:Hydrogen; D008697:Methane; D005998:Glycine