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

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 mo...

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Bibliographic Details
Published in:Optics and spectroscopy 2020-10, Vol.128 (10), p.1598-1601
Main Authors: Krauklis, I. V., Tulub, A. V., Golovin, A. V., Chelibanov, V. P.
Format: Article
Language:English
Subjects:
Continuum modeling
Dimers
Glycine
Hydrogen bonding
Lasers
Optical Devices
Optics
Photonics
Physics
Physics and Astronomy
Quantum chemistry
Raman spectra
Solvation
Spectroscopy of Condensed Matter
Water chemistry
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Summary: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.
ISSN:0030-400X
1562-6911
DOI:10.1134/S0030400X20100161