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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Hydrocarbon oxidation catalyzed by self-folded metal-coordinated cavitands

Katherine E Djernes1, Melissa Padilla, Magi Mettry

  • 1Department of Chemistry, University of California-Riverside, Riverside, California 92521, USA.

Chemical Communications (Cambridge, England)
|October 25, 2012
PubMed
Summary

Functionalized cavitands catalyze alkane C-H oxidation in water. This method converts C-H bonds to alcohols and ketones, and ethers to esters, using iron catalysts that are recoverable.

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