The structural configurations of Ethylene Trithiocarbonate in the binary mixture (SCS2CH2CH2+CHCl3) investigated by polarized Raman: Experimental and quantum chemical results

Abstract The isotropic and anisotropic components of the Raman spectra of C S stretching in Ethylene Trithiocarbonate (SCS 2 CH 2 CH 2, ET) shows noncoincidence effect (NCE). The calculated absolute Raman cross-section (ARCS) of C S stretching initially increases with the dilution of concentration to a maximum and then decreases. This unusual behavior indicates the existence of self-association. Thus we proposed aggregated model and the dimer structure were optimized with DFT/PCM to explain the NCE and ARCS behaviors. Vibrational spectra and depolarization-ratio were calculated for monomer and dimer individually, the dimer is in good accordance with the experimental data. The strong antiparallel C S vibrational coupling in neighboring molecules accounts for the frequency shifts of the C S stretching.