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


  • A. Jumabaev Sharof Rashidov Samarkand State University
  • H. Hushvaktov Sharof Rashidov Samarkand State University
  • B. Khudaykulov Sharof Rashidov Samarkand State University
  • A. Absanov Sharof Rashidov Samarkand State University
  • M. Onuk Taras Shevchenko National University of Kyiv
  • I. Doroshenko Taras Shevchenko National University of Kyiv
  • L. Bulavin Taras Shevchenko National University of Kyiv



dimethyl sulfoxide, Raman spectroscopy, ab initio calculations, hydrogen bonding, cluster


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.


L. Ma, H. Li, C. Wang, Y. Xu, Sh. Han. Prediction of vapor-liquid equilibria data from C-H band shifts of Raman spectra and activity coefficients at infinite dilution in some aqueous systems. Ind. Eng. Chem. Res. 44, 6883 (2005).

V. Pogorelov, L. Bulavin, I. Doroshenko, O. Fesjun, O. Veretennikov. The structure of liquid alcohols and the temperature dependence of vibrational bandwidth. J. Mol. Struct. 708, 61 (2004).

L. Bulavin, I. Doroshenko, O. Lizengevyich, V. Pogorelov, L. Savransky, O. Veretennikov. Raman study of molecular associations in methanol. Proc. SPIE 5507, 138 (2004).

V. Pogorelov, A. Yevglevsky, I. Doroshenko, L. Berezovchuk, Yu. Zhovtobryuch. Nanoscale molecular clusters and vibrational relaxation in simple alcohols. Superlattices Microstruct. 44, 571 (2008).

A. Jumabaev, B. Khudaykulov, I. Doroshenko, H. Hushvaktov, A. Absanov. Raman and ab initio study of intermolecular interactions in aniline. Vib. Spectrosc. 122, 103422 (2022).

H. Hushvaktov, B. Khudaykulov, A. Jumabaev, I. Doroshenko, A. Absanov, G. Murodov. Study of formamide molecular clusters by Raman spectroscopy and quantum-chemical calculations. Mol. Cryst. Liq. Cryst. 749, 124 (2022).

E.N. Kozlovskaya, G.A. Pitsevich, A.E. Malevich, O.P. Doroshenko, V.E. Pogorelov, I.Yu. Doroshenko, V. Balevicius, V. Sablinskas, A.A. Kamnev. Raman spectroscopic and theoretical study of liquid and solid water within the spectral region 1600-2300 cm−1. Spectrochim. Acta A 196, 406 (2018).

B.A. Marekha, K. Sonoda, T. Uchida, T. Tokuda, A. Idrissi, T. Takamuku. ATR-IR spectroscopic observation on intermolecular interactions in mixtures of imidazolium-based ionic liquids C mimTFSA ( = 2-12) with DMSO. J. Mol. Liq. 232, 431 (2017).

R. Thomas, C.B. Shoemaker, K. Eriks. The molecular and crystal structure of dimethyl sulfoxide. Acta Cryst. 21, 12 (1966).

H. Torii, M. Tasumi. Raman noncoincidence effect and intermolecular interactions in liquid dimethyl sulfoxide: Simulations based on the transition dipole coupling mechanism and liquid structures derived by Monte Carlo method. Bull. Chem. Soc. Jpn. 68, 128 (1995).

E.V. Ivanov, E.Yu. Lebedeva, V.K. Abrosimov, N.G. Ivanova. Densimetric studies of binary solutions involving H2O or D2O as a solute in dimethylsulfoxide at temperatures from (293.15 to 328.15) K and atmospheric pressure. J. Solution Chem. 41, 1311 (2012).

P.P. Wiewior, H. Shirota, E. Castner. Aqueous dimethyl sulfoxide solutions: Inter- and intra-molecular dynamics. J. Chem. Phys. 116, 4643 (2002).

Q. Zhang, X. Zhang, D.X. Zhao. Polarizable force field for water-dimethyl sulfoxide systems: II properties of mixtures by molecular dynamics simulations. J. Mol. Liq. 145, 67 (2009).

E. Mrazkova, P. Hobza. Hydration of sulfo and methyl groups in dimethyl sulfoxide is accompanied by the formation of red-shifted hydrogen bonds and improper blueshifted hydrogen bonds: an ab initio quantum chemical study. J. Phys. Chem. A 107, 1032 (2003).

B. Yang, X. Cao, Ch. Wang, Sh. Wang, Ch. Sun. Investigation of hydrogen bonding in Water/DMSO binary mixtures by Raman spectroscopy. Spectrochim. Acta A 228, 117704 (2020).

Sh. Singh, S.K. Srivastava, D.K. Singh. Raman scattering and DFT calculations used for analyzing the structural features of DMSO in water and methanol. RSC Adv. 3, 4381 (2013).

A. Jumabaev, F.H. Tukhvatullin, U.N. Tashkenbaev, Z. Mamatov. Raman spectra of S=O vibrations of dimethylsulphoxide in liquid state. Proc. SPIE 4812, 4812 (2002).

M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb et al. Gaussian 09, Revision A.02.

S.J. Grabowski. Hydrogen Bonding - New Insights (Springer, 2006).




How to Cite

Jumabaev, A., Hushvaktov, H., Khudaykulov, B., Absanov, A., Onuk, M., Doroshenko, I., & Bulavin, L. (2023). Formation of Hydrogen Bonds and Vibrational Processes in Dimethyl Sulfoxide and Its Aqueous Solutions: Raman Spectroscopy and Ab Initio Calculations. Ukrainian Journal of Physics, 68(6), 375.



Physics of liquids and liquid systems, biophysics and medical physics

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