Experimental and theoretical study on IR and NMR spectra of several tetrachlorinated diphenyl sulfides.

Tetrachlorinated diphenyl sulfides (TCDPSs) are environmentally interesting compounds. In this paper, both experimental and theoretical studies on IR and (1)H NMR as well as (13)C NMR chemical shifts of 4 synthesized TCDPSs have been carried out. The optimized geometries were obtained at the B3LYP/6-311G** level by using the Gaussian 03 program. Meanwhile, related spectral parameters were calculated. In addition, the experimental values were compared with the calculated ones. The results show that the scaled theoretical vibration frequencies are in good accordance with the observations, and computed chemical shifts are consistent with the experimental values.