Structural Modifications of Mononuclear Ruthenium Complexes : A Combined Experimental and Theoretical Study on the Kinetics of Ruthenium-Catalyzed Water Oxidation

• Small change, big difference: A minor structural modification of water-oxidation catalysts changes the kinetics of O2 evolution from second- to first-order (see scheme). According to DFT calculations, the torsional flexibility of the chelating ligands and their reorganization through the catalytic cycle are implicated in pathway selectivity, and the auxiliary carboxylate group becomes involved in proton-coupled nucleophilic attack.

Ämnesord

NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

Nyckelord

density functional calculations

homogeneous catalysis

N

O ligands

ruthenium

water splitting

Chemistry

Kemi

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