Experimental and computational studies on the solvation of lithium tetrafluorobrate in dimethyl sulfoxide

Solvation structures of the lithium cation and tetrafluorobrate anion in dimethyl sulfoxide (DMSO) were investigated by Raman spectroscopy and a b initio calculations at various salt concentrations. The SO and CS stretching bands were used to monitor the structural change of the solvation shell. It has been shown that the solvation number of Li + , calculated by the changes in intensities of the CS asymmetric and symmetric stretching bands, is consistent with the value predicted by ab initio calculations. The wavenumber shift of the CH stretching band is suggested to be the result of the anion solvation and the dissociation of the associated DMSO molecules.