Details

Autor(en) / Beteiligte

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

Titel

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

Ist Teil von

• Optics and spectroscopy, 2020-10, Vol.128 (10), p.1598-1601

Ort / Verlag

Moscow: Pleiades Publishing

Erscheinungsjahr

2020

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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 groups. Calculations of the Raman spectra of glycine complexes Gly + n H 2 O (where n = 1–3), as well as of a glycine dimer, yield good agreement with experiment.