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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| Datum: | 2022 |
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| Hauptverfasser: | , , , , |
| Format: | Artikel |
| Sprache: | English Ukrainian |
| Veröffentlicht: |
Publishing house "Academperiodika"
2022
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| Schlagworte: | |
| Online Zugang: | https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2022549 |
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| Назва журналу: | Ukrainian Journal of Physics |
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Ukrainian Journal of Physics| Zusammenfassung: | 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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