Advances in Metal-Organic Frameworks for the Removal of Chemical Warfare Agents: Insights into Hydrolysis and Oxidation Reaction Mechanisms.

Key geometrical and energetic data measured in the DFT study by Momeni and Cramer [ 74 ] showed an increasing trend in Zr-H 2 O bond distances and a decreasing trend in Mayer bond order and electrophilicity indices of these sites in each MOF with decreasing linker coordination, suggesting that the binding of water to Zr atoms is weaker in MOFs with lower linker connectivity.

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