title: Raman bandshape analysis on CH and CSC stretching modes of dimethyl sulfoxide in liquid binary mixture: comparative study with quantum-chemical calculations.
abstract: 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.
authors.affiliation: Department of Physics, North-Eastern Regional Institute of Science and Technology, Arunachal Pradesh 791109, India. Electronic address: ganeshupadhyay43@yahoo.in.
authors.forename: Ganesh
authors.initials: G
authors.lastname: Upadhyay
authors.affiliation: Department of Physics, North-Eastern Regional Institute of Science and Technology, Arunachal Pradesh 791109, India. Electronic address: devigomti@yahoo.co.in.
authors.forename: Th
authors.initials: T
authors.lastname: Gomti Devi
mesh_terms: D000097:Acetonitriles / Q000737:chemistry; D002725:Chloroform / Q000737:chemistry; D004121:Dimethyl Sulfoxide / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D011789:Quantum Theory; D012997:Solvents / Q000737:chemistry; D013059:Spectrum Analysis, Raman
chemical_list: D000097:Acetonitriles; D012997:Solvents; D002725:Chloroform; D004121:Dimethyl Sulfoxide; C032159:acetonitrile
keywords: Anisotropic; Bandwidth; Hydrogen bonding; Isotropic; Reorientation time; Vibrational relaxation