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This article is cited in 4 scientific papers (total in 4 papers)
Spectroscopy of condensed matter
Raman spectra of glycine and their modeling in the discrete-continuum model of water environment
I. V. Krauklisa, A. V. Tuluba, A. V. Golovina, V. P. Chelibanovb a Faculty of Physics, Lomonosov Moscow State University
b St. Petersburg National Research University of Information Technologies, Mechanics and Optics
Abstract:
The Raman spectra of glycine in crystalline form and in aqueous solution were obtained. The model of stabilization of the zwitterion state of glycine with a single water molecule connected by hydrogen bonds with the –COO- and –NH$_3^+$ groups is proposed. It is shown that quantum chemical calculations at the level of B3LYP/6-311++G(3df,2p) using the discrete-continuum model of water environment of glycine complexes Gly + $n$ $\cdot$ H$_2$O ($n$ = 1–3) provide a good description of the Raman spectra of glycine.
Keywords:
amino acids, glycine, Raman spectroscopy, density functional theory, water environment.
Received: 29.05.2020 Revised: 29.05.2020 Accepted: 16.06.2020
Citation:
I. V. Krauklis, A. V. Tulub, A. V. Golovin, V. P. Chelibanov, “Raman spectra of glycine and their modeling in the discrete-continuum model of water environment”, Optics and Spectroscopy, 128:10 (2020), 1488–1491; Optics and Spectroscopy, 128:10 (2020), 1598–1601
Linking options:
https://www.mathnet.ru/eng/os280 https://www.mathnet.ru/eng/os/v128/i10/p1488
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