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

Abstract

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/π interactions in C₆₀ fullerene and C₆₀ fulleride inclusion compounds were surveyed and compared. The mean CH/C₆₀ 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/π interaction plays a considerable part in fullerene supramolecular chemistry, together with the van der Waals interaction. The concept of the CH/π interaction will be of help in designing fullerene- and nanotube-based materials and in exploring the electronic structure of nonclassical π-systems.