Interaction of Valine with Water Molecules: Raman and DFT Study
DOI:
https://doi.org/10.15407/ujpe67.8.602Keywords:
valine, zwitterion, hydrogen bond, Raman spectra, DFT methodAbstract
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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