Ab-Initio Computational Studies of the Structural Conformations of Dimethylbis (Methyldithio Carbonato) Stannum (IV)

The orientation of the dithiocarbonate ligands in dimethylbis(methyldithiocarbonato)stannum(IV) in a previous investigation involving experimental and theoretical studies are not in agreement. In this study, we modeled a cluster of 11 molecules in order to include the crystal packing effect. By performing ab initio calculations on the many-molecule cluster, we found that the S-, S-; S-, O- orientation is the most stable configuration for the ligands which agrees with the experimental results in the previous work. We show that the interactions between molecules would affect the orientations of the ligands, thus it is necessary to include neighbouring molecules in the conformational analysis. Furthermore, we also discuss a few possible interactions between the molecules that contribute to the stabilization of the solid state structure.