Exploring cooperative porosity in organic cage crystals using in situ diffraction and molecular simulations
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.
- This article is part of the themed collection: Cooperative phenomena in framework materials