Exploring cooperative porosity in organic cage crystals using in situ diffraction and molecular simulations

Chen, Linjiang, Che, Yu, 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 in situ diffraction and molecular simulations FARADAY DISCUSSIONS, 225. pp. 100-117. ISSN 1359-6640, 1364-5498

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Abstract

A porous organic cage crystal, α-CC2, shows unexpected adsorption of sulphur hexafluoride (SF6) in its cage cavities: analysis of the static crystal structure indicates that SF6 is occluded, as even the smallest diatomic gas, H2, 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 SF6 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 SF6 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:	16 Jun 2026 07:45
DOI:	10.1039/d0fd00022a
Related Websites:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/3081258
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