Взаємодія валіну з молекулами води: дослідження методами DFT та раманівської спектроскопії

Взаємодія валіну з молекулами води: дослідження методами DFT та раманівської спектроскопії

Interaction of non-ionized and zwitterionic forms of valine with water molecules is studied using Raman spectroscopy and quantum chemical calculations. An integral equation formalism for the polarizable continuum model (IEF-PCM) for solvent effects is used at the B3LYP/6-311++G(d,p) level of theory....

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Bibliographic Details
Date:2022
Main Authors: Jumabaev, A., Holikulov, U., Hushvaktov, H., Absanov, A., Bulavin, L.
Format: Article
Language:English
Ukrainian
Published: Publishing house "Academperiodika" 2022
Subjects:
валiн
цвiтерiон
водневий зв’язок
раманiвськi спектри
метод DFT
Online Access:https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2022549
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Journal Title:Ukrainian Journal of Physics

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Ukrainian Journal of Physics
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Summary:Interaction of non-ionized and zwitterionic forms of valine with water molecules is studied using Raman spectroscopy and quantum chemical calculations. An integral equation formalism for the polarizable continuum model (IEF-PCM) for solvent effects is used at the B3LYP/6-311++G(d,p) level of theory. Hydrogen bonding between valine and water molecules is studied by the Atom in Molecule (AIM) and Non-Covalent Interaction (NCI) methods. By comparing the experimental and theoretical Raman spectra of valine in the aqueous medium, the complex of zwitterionic valine with 4 water molecules is found to be the most probable one.

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