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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. .

в: Optika i Spektroskopiya, Том 128, № 10, 01.10.2020, стр. 1598-1601.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Krauklis, IV, Tulub, AV, Golovin, AV & Chelibanov, VP 2020, 'Raman Spectra of Glycine and Their Modeling in Terms of the Discrete–Continuum Model of Their Water Solvation Shell', Optika i Spektroskopiya, Том. 128, № 10, стр. 1598-1601. https://doi.org/10.1134/S0030400X20100161

APA

Krauklis, I. V., Tulub, A. V., Golovin, A. V., & Chelibanov, V. P. (2020). Raman Spectra of Glycine and Their Modeling in Terms of the Discrete–Continuum Model of Their Water Solvation Shell. Optika i Spektroskopiya, 128(10), 1598-1601. https://doi.org/10.1134/S0030400X20100161

Vancouver

Krauklis IV, Tulub AV, Golovin AV, Chelibanov VP. Raman Spectra of Glycine and Their Modeling in Terms of the Discrete–Continuum Model of Their Water Solvation Shell. Optika i Spektroskopiya. 2020 Окт. 1;128(10):1598-1601. https://doi.org/10.1134/S0030400X20100161

Author

Krauklis, I. V. ; Tulub, A. V. ; Golovin, A. V. ; Chelibanov, V. P. . / Raman Spectra of Glycine and Their Modeling in Terms of the Discrete–Continuum Model of Their Water Solvation Shell. в: Optika i Spektroskopiya. 2020 ; Том 128, № 10. стр. 1598-1601.

BibTeX

@article{6b3fef60a9da4a96ae0b3489d3cca719,
title = "Raman Spectra of Glycine and Their Modeling in Terms of the Discrete–Continuum Model of Their Water Solvation Shell",
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.",
keywords = "amino acids, glycine, Raman light scattering, density functional theory, solvation shells",
author = "Krauklis, {I. V.} and Tulub, {A. V.} and Golovin, {A. V.} and Chelibanov, {V. P.}",
note = "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",
year = "2020",
month = oct,
day = "1",
doi = "10.1134/S0030400X20100161",
language = "English",
volume = "128",
pages = "1598--1601",
journal = "ОПТИКА И СПЕКТРОСКОПИЯ",
issn = "0030-4034",
publisher = "Международная книга",
number = "10",

}

RIS

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