Supramolecular architecture of crystals of fused hydrocarbons based on topology of intermolecular interactions

Abstract

The supramolecular architecture of crystals of five fused hydrocarbons has been analyzed using an approach based on consideration of the energy of intermolecular interactions. This method allows unambiguous recognition of strongly bonded fragments of crystals which may be considered as the basic structural motif (BSM) of crystal packing. Replacement of molecules by energy-vector diagrams (hedgehogs) of their intermolecular interactions represents a very efficient tool for the graphical representation of crystal structure from the viewpoint of topology of intermolecular interactions, giving the possibility for easy determination of BSM. Application of this approach to crystal structures of fused hydrocarbons demonstrated the existence of two types of basic structural motifs, namely columns and layers. The presence of a specific BSM and its character (flat or corrugated) depends on the general shape of the molecule. Both basic structural motifs may exist in one crystal structure as different levels of crystal organization, or primary (columns) and secondary (layers of columns) basic structural motifs.