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

作　　者：欧阳顺利 吴楠楠 刘靖尧 孙成林 里佐威 高淑琴 

机构地区：[1]College of Physics,Jilin University [2]Institute of Theoretical Chemistry,State Key Laboratory of Theoretical and Computational Chemistry,Jilin University

出　　处：《Chinese Physics B》2010年第12期154-160,共7页中国物理B（英文版）

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

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.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.

关 键 词：HYDROGEN-BONDING Raman spectroscopy ab initio calculations dimethl sulphoxide 

分 类 号：O561.3[理学—原子与分子物理]