Tunable Half-Sandwich Iridium Coordination Cages for PAH Guest Encapsulation

Key Points

• This research aims to investigate the binding behavior of half-sandwich iridium coordination cages with polycyclic aromatic hydrocarbons (PAHs), specifically pyrene.
• Performed H NMR spectroscopic host-guest titrations and mass spectrometric experiments to analyze binding interactions.
• Conducted density functional calculations to confirm binding stoichiometry of the adducts.
• Revealed a 1:3 binding ratio of pyrene to the coordination cage.
• Showed that binding constants decrease with increasing cage size, adhering to Rebek's rule of 55%.

Abstract