The catalytic oxydation of DMSO has been established with ruthenium polyoxometalates (POMs). The catalytic cycle has been revealed through a combination of experiments and theory, with the key intermediate established by relativistic DFT calculations as a POM-dimer with a Ru(IV)-μ-peroxo-Ru(IV) bridge.
The paper was highlighted on the back cover of Chemistry a European Journal.
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relativistic DFT, COSMO solvation, catalysis
A. Sartorel, P. Miró, M. Carraro, S. Berardi, O. Bortolini, A. Bagno, C. Bo, and M. Bonchio, Oxygenation by Ruthenium Monosubstituted Polyoxotungstates in Aqueous Solution: Experimental and Computational Dissectionof a Ru(III)–Ru(V) Catalytic Cycle, Chem. Eur. J. 20, 10932-10943 (2014).Key conceptsADF catalysis inorganic chemistry Reactivity Relativistic DFT solvation