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

Abstract

A porous organic cage crystal, α-CC2, shows unexpected adsorption of sulphur hexafluoride (SF6) in its cage cavities, which are formally occluded even to the smallest diatomic gas, H2, according to a pore analysis of the static crystal structure. In situ powder X-ray diffraction (PXRD) experiments 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.

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Supplementary files

Article information


Submitted
11 Feb 2020
Accepted
30 Mar 2020
First published
31 Mar 2020

Faraday Discuss., 2020, Accepted Manuscript
Article type
Paper

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

L. Chen, Y. Che, A. Cooper and S. Y. Chong, Faraday Discuss., 2020, Accepted Manuscript , DOI: 10.1039/D0FD00022A

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