Structure of the dimethylsulfoxide molecule in neutral, acid, and alkaline media

Slivko, S. A.; Sarukhanov, M. A.; Kulikova, Natalia

doi:10.1007/bf00749703

Cited by 2 publications

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“…Raman study of solutions of DMSO in carbon tetrachloride CCl 4 and water has been also reported, 21 for both parallel and perpendicular polarizations in the SLO stretching region. [22][23][24][25][26] In a study made almost one decade ago, 27 a crystallographic and molecular mechanics study was performed in order to investigate the influence of hydrogen bonding on coordinated sulfoxides and the relative role of intra-and inter-molecular interactions in determining the DMSO orientation in RRNHOH fac-RuCl 3 DMSO 3 compounds was emphasized. [22][23][24][25][26] In a study made almost one decade ago, 27 a crystallographic and molecular mechanics study was performed in order to investigate the influence of hydrogen bonding on coordinated sulfoxides and the relative role of intra-and inter-molecular interactions in determining the DMSO orientation in RRNHOH fac-RuCl 3 DMSO 3 compounds was emphasized.…”

Section: Introductionmentioning

confidence: 99%

“…A few studies on the structure of the DMSO using different experimental techniques and in different environments were also carried out in the 909s. [22][23][24][25][26] In a study made almost one decade ago, 27 a crystallographic and molecular mechanics study was performed in order to investigate the influence of hydrogen bonding on coordinated sulfoxides and the relative role of intra-and inter-molecular interactions in determining the DMSO orientation in RRNHOH fac-RuCl 3 DMSO 3 compounds was emphasized. At the same time 28 the structural properties and binding energies of DMSO-Ru(II) complexes were investigated using density functional theory (DFT).…”

Section: Introductionmentioning

confidence: 99%

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Raman scattering and DFT calculations used for analyzing the structural features of DMSO in water and methanol

2013

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We report the concentration dependent Raman spectra of neat dimethyl sulfoxide [(CH 3 ) 2 SO, DMSO] and its binary mixtures with water (W)/methanol (M) in both n(SLO) and n(C-H) regions. The n(SLO) line profile of neat DMSO was resolved into four component peaks at 1036, 1044, 1054 and 1064 cm 21 and assigned to different dimeric species of neat DMSO. A careful analysis of the Raman spectra of DMSO with water in the n(SLO) region at different concentrations reveals that upon dilution, an additional peak is observed at 1017 cm 21 (lower side of the peak~1036 cm 21 ) which is attributed to the hydrogen bonding of DMSO with water. For the highest dilution case (x = 0.1 of DMSO), hydrogen bonded species and symmetric stretching of the dimeric n(SLO) mode were obtained which suggest that DMSO exists in dimer form even at low concentration of DMSO. The significant blue shifting of the C-H frequency due to C-H … O hydrogen bonding was also obtained in the case of both solvents. Our experimental results imply the existence of the dimer form of DMSO in neat as well as at x = 0.1 of DMSO.In order to simulate and validate our experimental findings, detailed ab initio and density functional theory (DFT) calculations were also performed to obtain the ground state geometries of neat DMSO, self-associated dimer, trimer and their hydrogen bonded complexes with water and methanol. Our calculated structure of DMSO in dimer and trimer form reports a more accurate and stable geometry, in comparison to earlier calculation on these structures. Overall in this study nice spectra-structure correlations were obtained.

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