Crystal structure of anhydrous potassium O-n-propyldithiocarbonate. Theoretical calculations of O-alkyl dithiocarbonates

Abstract

The xanthate anion in the structure of K[S₂ COnPr] displays the expected features, i.e. planar S₂CO chromophore and variation in C—S and C—O distances. The K cation exists in a distorted cubic geometry defined by an O₂S₆ donor set. Cubes are face-shared so as to form a layer structure with cohesion between layers afforded by hydrophobic interactions. A series of theoretical gas-phase structures have been calculated for isolated S₂COR anions. These show that there is a remarkable consistency in geometric parameters across the series. This observation indicates that the nature of the R substituent does not influence greatly the electronic structure of the central S₂CO chromophore.