Release Time:2019-03-09  Hits:

Indexed by: Journal Article

Date of Publication: 2011-01-10

Journal: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Included Journals: EI、SCIE、Scopus

Volume: 50

Issue: 2

Page Number: 445-449

ISSN: 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.