Raman Spectra of Glycine and Their Modeling in Terms of the Discrete–Continuum Model of Their Water Solvation Shell

I. V. Krauklis, A. V. Tulub, A. V. Golovin, V. P. Chelibanov

Research output: Contribution to journalArticlepeer-review

Abstract

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
JournalOptika i Spektroskopiya
Volume128
Issue number10
DOIs
StatePublished - Oct 2020

Keywords

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

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