Unlocking a (Pseudo)‐Mechanically Interlocked Molecule with a Coronene “Shoehorn”

Mechanically interlocked molecules (MIMs) have gained increasing interest during the last decades, not only because of their aesthetic appeal, but also unique properties allowed them to find applications in nanotechnology, catalysis, chemosensing and biomedicine. Herein we describe how a pyrene molecule with four octynyl substituents can be easily encapsulated within cavity tetragold(I) rectangle-like metallobox, by template formation metallo-assembly presence guest. The resulting assembly behaves as mechanically (MIM), which long limbs guest protrude from entrances thus locking inside metallobox. new resembles metallo-suit[4]ane, given number protruding metal atoms host molecule. However, unlike normal MIMs, this release tetra-substituted addition coronene, smoothly replace Combined experimental computational studies role coronene facilitating tetrasubstituted explained, through process that named “shoehorning”, compresses flexible so it reduce its size slide out