Chiral recognition among tris(diimine)-metal complexes.: 9.: Crystal structure prediction for the chiral molecular salt [Ru(bpy)3](PF6)2

Crystal structure prediction has been carried Out for the chiral molecular ionic compound [Ru(bpy)(3)](PF6)(2). The experimentally observed structures (enantiomerically pure and racemic, respectively) could be identified in the simulations. Furthermore, the calculations confirmed the experimental finding that this compound does not resolve spontaneously into the enantiomers upon crystallization (conglomerate crystallization). Additionally, two energetically sensible crystal structures with promising packing motifs could be identified. From an energetic point of view, these should be accessible as metastable Ostwald products.