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Melanie Alexandra Cedeño Manrique

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Sep 2026

Mechanisms of Alcohol Oxidation Catalyzed by Co(III)-Oxo Cubanes: A Computational Study

We present a computational study on the reaction mechanisms for thermal alcohol oxidation at Co-oxo cubane [Co4O4] complexes in acetonitrile solution, using hybrid DFT in combination with DCOSMO-RS. These complexes serve as molecularly well-defined models for the interfacial reactivity of extended Co oxide surfaces....

Niklas Sülzner, Melanie Alexandra Cedeño Manrique, C. Hättig · 0 citations

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