INTERACTION OF VALINE WITH WATER MOLECULES: RAMAN AND DFT STUDY

被引：13
|
作者：
Jumabaev, A. [1 ]
Holikulov, U. [1 ]
Hushvaktov, H. [1 ]
Absanov, A. [1 ]
Bulavin, L. [2 ]
机构：
[1] Sharof Rashidov Samarkand State Univ, 15 Univ Blvd, Samarkand 140104, Uzbekistan
[2] Taras Shevchenko Natl Univ Kyiv, 64 13 Volodymyrska Str, UA-01601 Kiev, Ukraine
来源：
UKRAINIAN JOURNAL OF PHYSICS | 2022年 / 67卷 / 08期
关键词：
valine; zwitterion; hydrogen bond; Raman spectra; DFT method; HYDROGEN-BONDS; AMINO-ACIDS; GLYCINE; MICROSOLVATION; STABILITY; SPECTROSCOPY; CLUSTERS; NUMBER; ATOMS; PHASE;
D O I：
10.15407/ujpe67.8.602
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
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.
引用
收藏
页码：602 / 610
页数：9
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