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Indexed by:期刊论文

Date of Publication:2011-01-10

Journal:ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Included Journals:Scopus、SCIE、EI

Volume:50

Issue:2

Page Number:445-449

ISSN No.:1433-7851

Key Words:density functional calculations; homogeneous catalysis; N, O ligands; ruthenium; water splitting

Abstract: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. © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.