Exploring cooperative porosity in organic cage crystals using <i>in situ</i> diffraction and molecular simulations



Chen, Linjiang, Che, Yu, Cooper, Andrew I and Chong, Samantha Y
(2021) Exploring cooperative porosity in organic cage crystals using <i>in situ</i> diffraction and molecular simulations. FARADAY DISCUSSIONS, 225. pp. 100-117.

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Abstract

A porous organic cage crystal, α-CC2, shows unexpected adsorption of sulphur hexafluoride (SF<sub>6</sub>) in its cage cavities: analysis of the static crystal structure indicates that SF<sub>6</sub> is occluded, as even the smallest diatomic gas, H<sub>2</sub>, is larger than the window of the cage pore. Herein, we use in situ powder X-ray diffraction (PXRD) experiments to provide unequivocal evidence for the presence of SF<sub>6</sub> inside the 'occluded' cage voids, pointing to a mechanism of dynamic flexibility of the system. By combining PXRD results with molecular dynamics simulations, we build a molecular level picture of the cooperative porosity in α-CC2 that facilitates the passage of SF<sub>6</sub> into the cage voids.

Item Type: Article
Uncontrolled Keywords: 3402 Inorganic Chemistry, 3403 Macromolecular and Materials Chemistry, 34 Chemical Sciences
Depositing User: Symplectic Admin
Date Deposited: 31 Mar 2020 10:22
Last Modified: 21 Jun 2024 04:31
DOI: 10.1039/d0fd00022a
Related URLs:
URI: https://livrepository.liverpool.ac.uk/id/eprint/3081258