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Stepwise crystallographic visualization of dynamic guest binding in a nanoporous framework

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Brunet, Gabriel [University of Ottawa (Canada)] Safin, Damir A. [UCL] Aghaji, Mohammad Z. [UCL] Robeyns, Koen [UCL] Korobkov, Ilia [University of Ottawa (Canada)] Woo, Tom K. [UCL] Murugesu, Muralee [UCL]

Binding sites are at the heart of all host–guest systems, whether biological or chemical. When considering binding sites that form covalent bonds with the guest, we generally envision a single, highly specific binding motif. Through single-crystal X-ray crystallography, the dynamic binding of a guest that displays a variety of covalent binding motifs in a single site of adsorption is directly observed for the first time. The stepwise crystallographic visualization of the incorporation of I2 within a porous MOF is presented, wherein the preferred binding motifs throughout the uptake process are identified. The guest I2 molecules initially bind with terminal iodide atoms of the framework to form [I4]2 units. However, as the adsorption progresses, the I2 molecules are observed to form less energetically favorable I3 groups with the same framework iodide atoms, thereby allowing for more guest molecules to be chemisorbed. At near saturation, even more binding motifs are observed in the same pores, including both physisorbed and chemisorbed guest molecules. Herein, we present the successful identification of a unique set of host–guest interactions which will drive the improvement of high capacity iodine capture materials.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès libre
Publication date 2017
Language Anglais
Journal information "Chemical Science" - Vol. 8, p. 3171-3177 (2017)
Peer reviewed yes
Publisher RSC
issn 2041-6539
Publication status Publié
Affiliation UCL - SST/IMCN/MOST - Molecules, Solids and Reactivity
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Bibliographic reference Brunet, Gabriel ; Safin, Damir A. ; Aghaji, Mohammad Z. ; Robeyns, Koen ; Korobkov, Ilia ; et. al. Stepwise crystallographic visualization of dynamic guest binding in a nanoporous framework. In: Chemical Science, Vol. 8, p. 3171-3177 (2017)
Permanent URL http://hdl.handle.net/2078.1/185976