Investigation of hydrogen bonding in neat dimethyl sulfoxide and binary mixture (dimethyl sulfoxide + water) by concentration-dependent Raman study and ab initio calculation

doi:10.1088/1674-1056/19/12/123101

Abstract In this study, our vibrational spectroscopic analysis is made on hydrogen-bonding between dimethyl sulfoxide and water comprises both experimental Raman spectra and ab initio calculations on structures of various dimethyl sulfoxide/water clusters with increasing water content. The Raman peak position of the v(S=O) stretching mode of dimethyl sulfoxide serves as a probe for monitoring the degree of hydrogen-bonding between dimethyl sulfoxide and water. In addition, the two vibrational modes, namely, the CH₃ symmetric stretching mode and the CH₃ asymmetric stretching mode have been analysed under different concentrations. We relate the computational results to the experimental vibrational wavenumber trends that are observed in our concentration-dependent Raman study. The combination of experimental Raman data with ab initio calculation leads to a better knowledge of the nature of the hydrogen bonding and the structures of the hydrogen-bonded complexes studied.

Keywords: hydrogen-bonding Raman spectroscopy ab initio calculations dimethl sulphoxide

Received: 22 May 2010
Revised: 03 July 2010
Accepted manuscript online:

PACS:	61.20.Gy	(Theory and models of liquid structure)
	61.25.Em	(Molecular liquids)
	64.75.-g	(Phase equilibria)
	78.30.Cp

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 10774057 and 10974067) and the Graduate Innovation Fund of Jilin University.

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Ouyang Shun-Li(欧阳顺利), Wu Nan-Nan(吴楠楠), Liu Jing-Yao(刘靖尧),Sun Cheng-Lin(孙成林), Li Zuo-Wei(里佐威), and Gao Shu-Qin(高淑琴) Investigation of hydrogen bonding in neat dimethyl sulfoxide and binary mixture (dimethyl sulfoxide + water) by concentration-dependent Raman study and ab initio calculation 2010 Chin. Phys. B 19 123101

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Investigation of hydrogen bonding in neat dimethyl sulfoxide and binary mixture (dimethyl sulfoxide + water) by concentration-dependent Raman study and ab initio calculation

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