Unraveling the Nature and Strength of Non-Covalent Interactions on the Surface of Fullerenes

The nature and strength of the noncovalent intermolecular interactions on the surface of fullerenes must be understood for the application of these molecules in pharmaceuticals and materials chemistry. Consequently, experimental and theoretical evaluations of such weak interactions have been conducted in parallel. Nevertheless, the nature of these interactions remains a topic of ongoing debate. In this context, this concept article summarizes recent advances in experimental and theoretical efforts aimed at characterizing the nature and strength of non-covalent interactions on fullerene surfaces. Specifically, this article summarizes recent studies conducted on host-guest chemistry based on various macrocycles and on catalyst chemistry based on conjugated molecular catalysts composed of fullerenes and amines. In addition, conformational isomerism analyses performed using fullerene-based molecular torsion balances and state-of-the-art computational chemistry are reviewed. These studies have enabled a comprehensive evaluation of the contributions of electrostatic, dispersion, and polar interactions on the surface of fullerenes.