CRYSTAL CONSTRUCTION AND MOLECULAR RECOGNITION FOR [CR(CO)(6)]

The molecular organization in crystals of the prototypical organometal lic molecule [Cr(CO)(6)] has been investigated by means of packing-pot ential-energy calculations and computer graphics analysis. The atom-at om pairwise-potential-energy method has been used to study the interac tion energy between moleculr pairs and the molecular self-recognition process which leads to crystal construction. Alternative crystal struc tures have been generated and compared with the experimentally observe d structure in terms of packing cohesion.