二甲基亚砜及其水溶液中氢键的形成和振动过程：拉曼光谱和从头算

IF 0.7 Q4 PHYSICS, MULTIDISCIPLINARY

Ukrainian Journal of Physics Pub Date : 2023-08-23 DOI:10.15407/ujpe68.6.375

A. Jumabaev, H. Hushvaktov, B. Khudaykulov, A. Absanov, M. Onuk, I. Doroshenko, L. Bulavin

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引用次数: 0

摘要

采用拉曼光谱和从头计算方法研究了强溶剂二甲基亚砜(DMSO)分子间相互作用及其在振动光谱中的表现。计算了DMSO单体、二聚体、三聚体以及DMSO与水分子配合物的最佳结构和振动谱，并进行了势能分布(PED)分析。在DMSO及其水溶液的拉曼光谱中，检测到S=O拉伸带由于传统氢键而发生红移，C-H拉伸带由于非经典氢键而发生蓝移。绘制了DMSO单体、二聚体和DMSO -水团簇的MEP表面(电荷分布的变化)。

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Formation of Hydrogen Bonds and Vibrational Processes in Dimethyl Sulfoxide and Its Aqueous Solutions: Raman Spectroscopy and Ab Initio Calculations

The intermolecular interaction in dimethyl sulfoxide (DMSO), which is a strong solvent, and its manifestation in vibrational spectra are studied by means of Raman spectroscopy and ab initio calculations. The optimal structure and vibrational spectra of DMSO monomer, dimer, and trimer, as well as complexes of DMSO with water molecules, are calculated, and the potential energy distribution (PED) analysis is carried out. In the Raman spectra of DMSO and its water solutions, a red shift of the S=O stretching band due to the conventional hydrogen bonding and a blue shift of the C–H stretching band due to non-classical hydrogen bonding are detected. The MEP surfaces (changes in the charge distribution) of DMSO monomer, dimer, and DMSO–water cluster are plotted.

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来源期刊

Ukrainian Journal of Physics PHYSICS, MULTIDISCIPLINARY-

CiteScore

1.20

自引率

20.00%

发文量

244

期刊介绍： Ukrainian Journal of Physics is the general physics edition of the Department of Physics and Astronomy of the National Academy of Sciences of Ukraine. The journal publishes original papers and reviews in the fields of experimental and theoretical physics.