Vibrational spectra of dipropylsulfoxide

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.