Journal
FARADAY DISCUSSIONS
Volume 225, Issue -, Pages 100-117Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0fd00022a
Keywords
-
Categories
Funding
- Leverhulme Trust via the Leverhulme Research Centre for Functional Materials Design
- University of Liverpool
Ask authors/readers for more resources
This study utilizes PXRD experiments and molecular dynamics simulations to reveal the adsorption mechanism of SF6 in the alpha-CC2 cage crystal, illustrating the dynamic flexibility and cooperative porosity of the system.
A porous organic cage crystal, alpha-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, H-2, 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 alpha-CC2 that facilitates the passage of SF6 into the cage voids.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available