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.