Interaction of Valine with Water Molecules: Raman and DFT Study


  • A. Jumabaev Sharof Rashidov Samarkand State University
  • U. Holikulov Sharof Rashidov Samarkand State University
  • H. Hushvaktov Sharof Rashidov Samarkand State University
  • A. Absanov Sharof Rashidov Samarkand State University
  • L. Bulavin Taras Shevchenko National University of Kyiv



valine, zwitterion, hydrogen bond, Raman spectra, DFT method


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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How to Cite

Jumabaev, A., Holikulov, U., Hushvaktov, H., Absanov, A., & Bulavin, L. (2022). Interaction of Valine with Water Molecules: Raman and DFT Study. Ukrainian Journal of Physics, 67(8), 602.



Physics of liquids and liquid systems, biophysics and medical physics

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