Experimental and theoretical conformational studies on diallyl sulfide

Abstract

The conformational properties of diallyl sulfide (DAS), CH 2 [dbnd]CH–CH 2 –S–CH 2 –CH[dbnd]CH 2 , were studied with DFT methods. Eleven structures were found as potential energy minima with the B3LYP/6-31G(d,p) approximation. The transition states between the minima were also characterized. The experimental FTIR spectra of gas, liquid, and Ar-matrix samples and Raman spectrum of liquid diallyl sulphide were measured and interpreted in terms of four conformers in equilibrium. The conformational composition at ambient temperature, according to the B3LYP/6-31G(d,p) approximation, is 52, 19, 16 and 13% for conformers I to IV, respectively.