Chen, Linjiang, Che, Yu ORCID: 0000-0002-8589-6795, Cooper, Andrew I ORCID: 0000-0003-0201-1021 and Chong, Samantha Y ORCID: 0000-0002-3095-875X
(2021)
Exploring cooperative porosity in organic cage crystals using <i>in situ</i> diffraction and molecular simulations.
FARADAY DISCUSSIONS, 225.
pp. 100-117.
Text
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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 |
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Depositing User: | Symplectic Admin |
Date Deposited: | 31 Mar 2020 10:22 |
Last Modified: | 14 Oct 2023 21:45 |
DOI: | 10.1039/d0fd00022a |
Related URLs: | |
URI: | https://livrepository.liverpool.ac.uk/id/eprint/3081258 |