CH/π interactions as disclosed on the fullerene convex surface.: A database study

A systematic search in the Cambridge Structural Database has disclosed that many CH groups are involved in the interaction with the fullerene convex surface; aliphatic as well as aromatic CHs are concerned. CH/pi interactions in C-60 fullerene and C-60 fulleride inclusion compounds were surveyed and compared. The mean CH/C-60 intermolecular distance has been shown to be shorter in the fulleride complexes than in the fullerene complexes. The face- to- face type interaction was also surveyed, programmatically. The present study has demonstrated that the CH/pi interaction plays a considerable part in fullerene supramolecular chemistry, together with the van der Waals interaction. The concept of the CH/pi interaction will be of help in designing fullerene- and nanotube- based materials and in exploring the electronic structure of nonclassical pi- systems.