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

页码：602 / 610

页数：9

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