Raman spectra of glycine in a crystalline form and in a water environment have been obtained. B3LYP/6-311++G(3df,2p) quantum-chemical calculations have shown that an adequate description of the Raman spectra of glycine is achieved using the discrete–continuum model of its water solvation shell. A model is proposed for the stabilization of the zwitterionic state of glycine involving the inclusion of a single water molecule that is hydrogen-bonded with the –СOO– and –NH+3 groups. Calculations of the Raman spectra of glycine complexes Gly + nH2O (where n = 1–3), as well as of a glycine dimer, yield good agreement with experiment.
Original languageEnglish
Pages (from-to)1598-1601
Number of pages4
JournalOptika i Spektroskopiya
Volume128
Issue number10
DOIs
StatePublished - 1 Oct 2020

    Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics

    Research areas

  • amino acids, glycine, Raman light scattering, density functional theory, solvation shells

ID: 71022316