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.
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