Volume 225, 2021

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: 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.

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

Associated articles

Supplementary files

Article information

Article type
Paper
Submitted
11 Feb 2020
Accepted
30 Mar 2020
First published
31 Mar 2020

Faraday Discuss., 2021,225, 100-117

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

L. Chen, Y. Che, A. I. Cooper and S. Y. Chong, Faraday Discuss., 2021, 225, 100 DOI: 10.1039/D0FD00022A

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