SO2Cl2, SOCl2: energy dispersive X-ray diffraction, ab initio and molecular dynamics calculation

Abstract This work reports a new protocol for achieving microscopic structural information from theoretical (quantum-chemical (QC) and molecular dynamic (MD) calculations) and experimental methods (X-ray diffraction). The Lennard–Jones (L–J) parameters of the force field (FF) fit satisfactorily the X-ray diffraction results of the liquid samples. The study has been carried out on SOCl 2 and SO 2 Cl 2 molecular liquids.