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

中国物理B ›› 2010, Vol. 19 ›› Issue (12): 123101-123101.doi: 10.1088/1674-1056/19/12/123101

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

欧阳顺利¹, 孙成林¹, 里佐威¹, 高淑琴¹, 吴楠楠², 刘靖尧²

(1)College of Physics, Jilin University, Changchun 130012, China; (2)Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, China

收稿日期:2010-05-22 修回日期:2010-07-03 出版日期:2010-12-15 发布日期:2010-12-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 10774057 and 10974067) and the Graduate Innovation Fund of Jilin University.

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

Ouyang Shun-Li(欧阳顺利)^a), Wu Nan-Nan(吴楠楠)^b), Liu Jing-Yao(刘靖尧)^b),Sun Cheng-Lin(孙成林)^a)^†, Li Zuo-Wei(里佐威)^a)^‡, and Gao Shu-Qin(高淑琴)^c)

^a College of Physics, Jilin University, Changchun 130012, China; ^b Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, China

Received:2010-05-22 Revised:2010-07-03 Online:2010-12-15 Published:2010-12-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 10774057 and 10974067) and the Graduate Innovation Fund of Jilin University.

摘要/Abstract

摘要： 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.

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.

Key words: hydrogen-bonding, Raman spectroscopy, ab initio calculations, dimethl sulphoxide

中图分类号: (Theory and models of liquid structure)

61.20.Gy

61.25.Em (Molecular liquids) 64.75.-g (Phase equilibria)

欧阳顺利, 吴楠楠, 刘靖尧, 孙成林, 里佐威, 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[J]. 中国物理B, 2010, 19(12): 123101-123101.

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[J]. Chin. Phys. B, 2010, 19(12): 123101-123101.

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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

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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