Highly selective encapsulation and purification of U-based C₇₈-EMFs within a supramolecular nanocapsule

The ability of the tetragonal prismatic nanocapsule 1·(BArF)₈ to selectively encapsulate U-based C₇₈ EMFs from a soot mixture is reported, showing enhanced affinity for C₇₈-based EMFs over C₈₀-based EMFs. Molecular recognition driven by the electrostatic interactions between the host and guest is at the basis of the high selectivity observed for ellipsoidal C₇₈-based EMFs compared to spherical C₈₀-based EMFs. In addition, DFT analysis points towards an enhanced breathing adaptability of nanocapsule 1·(BArF)₈ to C₇₈-based EMFs to further explain the selectivity observed when the host is used in the solid phase.