Vibrational spectra of dipropylsulfoxide

FTIR and Raman spectra analysis of pure dipropylsulfoxide (DPSO), binary mixtures of DPSO/CCl(4), and DPSO/water has been first performed. The complex pattern of spectra has been explained on the basis of molecular interactions between DPSO and other molecules and, in the aqueous solutions, the role of both hydrophilic and hydrophobic interactions have been discussed depending on the concentrations. The changes in the intensities and in the frequencies of DPSO bands on concentration have been considered. The curve fitting procedure has been performed for both SO and C-H stretching region, and, on the basis of deconvolution results different type of molecular interactions have been considered. Density function theory DFT/(B3LYP) method has been used to determine the optimized geometry for free DPSO and for 1 DPSO:1 water complex. On the basis of the 6-31+G(d) quality sets parameters, the DFT calculated bond parameters and harmonic vibrations are in a very good agreement with experimental data.