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.
ISSN 1359-6640, 1364-5498
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Text
d0fd00022a.pdf - Author Accepted Manuscript Download (1MB) | Preview |
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: | 07 Dec 2024 08:49 |
| DOI: | 10.1039/d0fd00022a |
| Related URLs: | |
| URI: | https://livrepository.liverpool.ac.uk/id/eprint/3081258 |
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