Утворення водневих зв’язків та коливальні процеси в диметилсульфоксиді та його водних розчинах: раманівська спектроскопія та ab initio розрахунки

Утворення водневих зв’язків та коливальні процеси в диметилсульфоксиді та його водних розчинах: раманівська спектроскопія та ab initio розрахунки

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 com...

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Bibliographic Details
Date:2023
Main Authors: Jumabaev, A., Hushvaktov, H., Khudaykulov, B., Absanov, A., Onuk, M., Doroshenko, I., Bulavin, L.
Format: Article
Language:English
Published: Publishing house "Academperiodika" 2023
Subjects:
диметилсульфоксид
раманiвська спектроскопiя
розрахунки ab initio
водневий зв’язок
Online Access:https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2023066
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Journal Title:Ukrainian Journal of Physics

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Ukrainian Journal of Physics
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Summary: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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