Computational data for "Observation of shuttling on the one-second timescale in a [10]cycloparaphenylene/C60 [2]catenane"

[2]Catenanes comprising two identical binding sites are an excellent platform to study the kinetics of non-covalent interactions. In this work, we show that the “shuttling” of the [10]CPP nanohoop between two identical fullerene bis-adduct binding sites occurs with a rate of ca. 2 s-1 at room temperature, placing it among the slowest π-π and dispersion-based shuttling processes reported to date. The catenanes were accessed via Glaser–Eglinton macrocyclization from fullerene bis-adduct precursors, which were purified by recycling chromatography, and characterized by variable-temperature 1H NMR spectroscopy. Molecular dynamic simulations employing well-tempered metadynamics closely reproduce the experimental activation barrier (ΔG‡ ca. 70 kJ mol-1), offering insight into the nanohoop’s motion and metastable states along the shuttling pathway. Additionally, we present a sequential “Bingel followed by Bingel–Hirsch” strategy for orthogonal fullerene functionalization, enabling the synthesis of unsymmetrical C70–C60 dyads. These findings expand our understanding of the kinetics of concave/convex p-p interactions and will inform the design of future mechanically interlocked molecules and materials.This Figshare repository contains input and output files related to the metadynamics described in the article.