Upadhyay Ganesh, Gomti Devi Th
Department of Physics, North-Eastern Regional Institute of Science and Technology, Arunachal Pradesh 791109, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2014 Dec 10;133:250-8. doi: 10.1016/j.saa.2014.05.043. Epub 2014 May 29.
The interacting nature of dimethyl sulfoxide (DMSO) in binary mixtures has been carried out on CH and CSC stretching modes of vibration using chloroform (CLF), chloroform-d (CLFd), acetonitrile (ACN) and acetonitrile-d3 (ACNd) solvents. Peak frequencies of both the stretching modes show blue shift with the increase in solvent concentration. Variation of Raman bandwidth with the solvent concentration was discussed using different mechanisms. Ab initio calculation for geometry optimization and vibrational wavenumber calculation have been performed on monomer and dimer structures of DMSO to explain the experimentally observed Raman spectra. Theoretically calculated values are found in good agreement with the experimental results. Vibrational and reorientational relaxation times have been studied corresponding to solvent concentrations to elucidate the interacting mechanisms of binary mixtures.
利用氯仿（CLF）、氘代氯仿（CLFd）、乙腈（ACN）和氘代乙腈-d3（ACNd）溶剂，对二甲基亚砜（DMSO）在二元混合物中的相互作用性质进行了研究，研究对象为CH和CSC伸缩振动模式。两种伸缩振动模式的峰值频率均随溶剂浓度的增加而发生蓝移。使用不同的机理论述了拉曼带宽随溶剂浓度的变化情况。对DMSO的单体和二聚体结构进行了几何优化的从头算计算和振动波数计算，以解释实验观察到的拉曼光谱。理论计算值与实验结果吻合良好。对应于溶剂浓度研究了振动弛豫时间和重取向弛豫时间，以阐明二元混合物的相互作用机制。
