Encapsulation of a Metal Complex within a Self-Assembled Nanocage: Synergy Effects, Molecular Structures, and Density Functional Theory Calculations

A novel palladium-based metallacage was self-assembled. This nanocage displayed two complementary effects that operate in synergy for guest encapsulation. Indeed, a metal complex, [Pt(NO2)4]2–, was hosted inside the cavity, as demonstrated by solution NMR studies. Single-crystal X-ray diffraction shows that the guest adopts two different orientations, depending on the nature of the host–guest interactions involved. A density functional theory computational study is included to rationalize this type of host–guest interaction. These studies pave the way to a better comprehension of chemical interaction and transformation within confined nanospaces.