Axial Ligand Effects of Ru-BDA Complexes in the O-O Bond Formation via the I2M Bimolecular Mechanism in Water Oxidation Catalysis

Richmond, C, Escayola, S and Poater, A 2019, 'Axial Ligand Effects of Ru-BDA Complexes in the O-O Bond Formation via the I2M Bimolecular Mechanism in Water Oxidation Catalysis', European Journal of Inorganic Chemistry, vol. 2019, no. 15, pp. 2101-2108.


Document type: Journal Article
Collection: Journal Articles

Title Axial Ligand Effects of Ru-BDA Complexes in the O-O Bond Formation via the I2M Bimolecular Mechanism in Water Oxidation Catalysis
Author(s) Richmond, C
Escayola, S
Poater, A
Year 2019
Journal name European Journal of Inorganic Chemistry
Volume number 2019
Issue number 15
Start page 2101
End page 2108
Total pages 8
Publisher Wiley
Abstract A detailed computational investigation of the mechanistic aspects of the water oxidation catalysis (WOC) for ruthenium-based catalysts [Ru(bda)(isoq)(2)] (H(2)bda = 2,2 '-bipyridine-6,6 '-dicarboxylic acid; isoq = isoquinoline). Density functional theory (DFT) calculations describe the kinetics by means of the energy barrier that leads to the O-O coupling, the rate-limiting step for WOC. To test the effect of the axial ligand environment, we investigated bda complexes with para-substituted isoquinolines, phthalazines and pyridines. Since previous screening analyses of the potential energy surface revealed a face to face orientation of metal-oxo species to be best for facilitating the O-O bond formation, this paper probes the deeper role of the axial ligands that saturate the Ru(bda) based complexes from a computational point of view.
Subject Catalysis and Mechanisms of Reactions
Keyword(s) Aromaticity
Density functional calculations
Mechanism
O-O coupling
Ruthenium
Water oxidation catalysis
Water splitting
DOI - identifier 10.1002/ejic.201801450
Copyright notice © 2019 Wiley - V C H Verlag GmbH & Co. KGaA, Weinheim
ISSN 1434-1948
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