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.本研究通过自组装策略构建了一种新型钯基金属笼（palladium-based metallacage）。该纳米笼具备两种协同发挥作用的互补效应，可实现客体分子的包封。溶液核磁共振（Nuclear Magnetic Resonance, NMR）研究证实，金属配合物[Pt(NO₂)₄]²⁻被包封于该金属笼的空腔内。单晶X射线衍射结果表明，该客体分子会根据所涉及的主客体相互作用类型采取两种不同的取向。本研究同时开展了密度泛函理论（density functional theory, DFT）计算研究，以阐明此类主客体相互作用的本质。上述研究为深入理解受限纳米空间内的化学相互作用与转化过程奠定了重要基础。