Guest-dependent bond flexibility in UiO-66, a "stable" MOF.

Kevin FabrizioAnastasia B AndreevaKentaro KadotaAmanda J Morris Carl K Brozek

Published in: Chemical communications (Cambridge, England) (2023)

We report "flexibility constants"-a conceptual analog to metal-ligand stability constants-of UiO-66, the prototypical "stable" MOF, across a wide temperature range in both vacuum and in the presence of typical guest solvents. With these data, we extract key thermodynamic parameters governing the reversible bond equilibrium and demonstrate that guest molecules strongly favor the reversible dissociation of MOF metal-linker bonds.

Keyphrases

metal organic framework
water soluble
transition metal
electronic health record
molecular dynamics
big data
ionic liquid
aqueous solution
machine learning
data analysis
deep learning