All-carbon supramolecular complexation of a bilayer molecular nanographene with [60] and [70]fullerenes

Supramolecular chemistry of carbon-based materials provides a variety of chemical structures with potential applications in materials science and biomedicine. Here, we explore the supramolecular complexation of fullerenes C₆₀ and C₇₀, highlighting the ability of molecular nanographene tweezers to capture these structures. The binding constant for the CNG-1⊃C₇₀ complex was significantly higher than for CNG-1⊃C₆₀, showing a clear selectivity for the more π-extended C₇₀. DFT calculations confirmed these experimental results by showing that the interaction energy of C₇₀ with CNG-1 is more than 5 kcal mol^-1 higher than that of C₆₀. Theoretical calculations predict that the dispersion interaction provides about 58-59% of the total interaction energy, followed by electrostatic attraction with 26% and orbital interactions, which contribute 15-16%. The racemic nanographene tweezers effectively recognize fullerene molecules and hold promise for future applications in chiral molecule recognition.