Metal–organic frameworks are a class of materials composed of inorganic clusters or metal ions connected in three dimensions by organic linkers. These frameworks exhibit the ability to adopt highly porous crystalline structures with specific pore environments, which has led to their extensive evaluation for applications in gas storage, gas separation, and catalysis. Moreover, the ability of these materials to retain their crystallinity after removal, inclusion, or exchange of molecular guests allows the direct structural observation of framework-guest interactions through X-ray diffraction experiments. Such studies enable the identification of specific binding sites and the mode of interaction of guest molecules within the framework pores, enabling correlation of structure with the adsorption behavior or reactivity of these materials. In collaboration with Advanced Light Source (ALS) beamline 11.3.1 at Lawrence Berkeley National Laboratory, in situ single-crystal X-ray diffraction methods have been developed to structurally characterize metal-linker complexes formed through post-synthetic metalation and the interaction of guest molecules with frameworks bearing coordinatively unsaturated metal centers.

Structural characteriation of framework–guest interactions in metal–organic frameworks

253rd National Meeting (2017)

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