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Updated: May 25, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Metal-coordinated water-soluble cavitands act as C-H oxidation catalysts
Katherine E Djernes1, Orly Moshe, Magi Mettry
1Department of Chemistry, University of California, Riverside, California 92521, USA.
Abstract:
Cavitands can be smoothly derivatized by CuAAC chemistry to incorporate ligand species at the upper rim. These species can coordinate metal species in a number of different conformations, leading to self-assembly. The metal-coordination confers water solubility on the cavitands, and the iron-bound species are capable of catalytic C-H oxidations of fluorene under mild conditions.
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