Research output: Contribution to journal › Article › peer-review
Raman Spectra of Glycine and Their Modeling in Terms of the Discrete–Continuum Model of Their Water Solvation Shell. / Krauklis, I. V. ; Tulub, A. V. ; Golovin, A. V. ; Chelibanov, V. P. .
In: Optika i Spektroskopiya, Vol. 128, No. 10, 01.10.2020, p. 1598-1601.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Raman Spectra of Glycine and Their Modeling in Terms of the Discrete–Continuum Model of Their Water Solvation Shell
AU - Krauklis, I. V.
AU - Tulub, A. V.
AU - Golovin, A. V.
AU - Chelibanov, V. P.
N1 - Krauklis, I.V., Tulub, A.V., Golovin, A.V. et al. Raman Spectra of Glycine and Their Modeling in Terms of the Discrete–Continuum Model of Their Water Solvation Shell. Opt. Spectrosc. 128, 1598–1601 (2020). https://doi.org/10.1134/S0030400X20100161
PY - 2020/10/1
Y1 - 2020/10/1
N2 - 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.
AB - 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.
KW - amino acids
KW - glycine
KW - Raman light scattering
KW - density functional theory
KW - solvation shells
UR - http://www.scopus.com/inward/record.url?scp=85094975738&partnerID=8YFLogxK
UR - https://www.mendeley.com/catalogue/1ca5c69f-04f6-3d13-8a29-d435c6ec7e15/
U2 - 10.1134/S0030400X20100161
DO - 10.1134/S0030400X20100161
M3 - Article
VL - 128
SP - 1598
EP - 1601
JO - ОПТИКА И СПЕКТРОСКОПИЯ
JF - ОПТИКА И СПЕКТРОСКОПИЯ
SN - 0030-4034
IS - 10
ER -
ID: 71022316