Porous organic ‘cage of cages’ crystalline structure predicted by computational modelling

A team from the UK and China has predicted a new crystalline structure called a “cage of cages” using computational modeling. This structure is built from ether-bridged organic cage molecules and fluorine-enriched tetrafluorohydroquinone. Molecular dynamics and density functional theory simulations suggested a [4[2+3]+6] cage topology, which was experimentally validated. The resulting material showed excellent sorption capacity and hydrolytic stability, making it suitable for applications like gas separation and water remediation. This research highlights the role of computational methods in designing new supramolecular structures.

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