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Raman spectroscopic technique has been used to study the intermolecular interactions and dynamics of S¼O, C-H and CSC stretching modes of dimethyl sulfoxide (DMSO) in binary mixtures using methyl benzene (MBN) and deuterated methyl benzene (MBNd) aromatic solvents. The Raman band of S¼O stretching mode has been deconvoluted into four distinct bands for neat DMSO as well as in binary mixtures. Deconvoluted bands in neat DMSO were assigned as monomer, cyclic out-of-phase, cyclic in-phase and chain dimers having peak wavenumbers 1069.10, 1056.60, 1041.50 and 1027.30 cm À1 respectively. Peak wavenumber of S¼O stretching mode shows red shift, while peak wavenumbers of C-H and CSC stretching modes show blue shift with the increase in solvent concentration. The vibrational relaxation phenomena for all the stretching modes have been studied as a function of solvent concentration. Quantum-chemical calculations have been carried out to gain more insight into the self-association of DMSO and in interacting environment with the solvents using ab initio and density functional theory method. The ab initio basis set is HF/6-31 + G (d, p) for the interacting system. The hydrogen bond complexes of DMSO with MBN and MBNd using IEF-PCM model have been calculated using B3LYP functional and 6-31 + G(d,p) basis sets. Theoretical calculations have been compared with the experimental findings and we obtained good coherence of the results.

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