Intramolecular proton transfer boosts water oxidation catalyzed by a Ru complex

Matheu, Roc; Ertem, Mehmed Z.; Benet-Buchholz, J.; Coronado, Eugenio; Batista, Victor S.; Sala, Xavier; Llobet, Antoni

doi:10.1021/jacs.5b06541

Title: Intramolecular proton transfer boosts water oxidation catalyzed by a Ru complex

Journal Article · Thu Jul 30 00:00:00 EDT 2015 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.5b06541· OSTI ID:1226070

Matheu, Roc ^[1]; Ertem, Mehmed Z. ^[2]; Benet-Buchholz, J. ^[1]; Coronado, Eugenio ^[3]; Batista, Victor S. ^[4]; Sala, Xavier ^[5]; Llobet, Antoni ^[6]

Institute of Chemical Research of Catalonia (ICIQ), Tarragona (Spain)
Brookhaven National Lab. (BNL), Upton, NY (United States)
Univ. de Valencia, Paterna (Spain)
Yale Univ., New Haven, CT (United States)
Univ. Autonoma de Barcelona, Barcelona (Spain)
Institute of Chemical Research of Catalonia (ICIQ), Tarragona (Spain); Univ. Autonoma de Barcelona, Barcelona (Spain)

We introduce a new family of complexes with the general formula [Ruⁿ(tda)(py)2]^m+ (n = 2, m = 0, 1; n = 3, m = 1, 2⁺; n = 4, m = 2, 3²⁺), with tda^2– being [2,2':6',2"-terpyridine]-6,6"-dicarboxylate, including complex [Ru^IV(OH)(tda-κ-N³O)(py)₂]⁺, 4H⁺, which we find to be an impressive water oxidation catalyst, formed by hydroxo coordination to 3²⁺ under basic conditions. The complexes are synthesized, isolated, and thoroughly characterized by analytical, spectroscopic (UV–vis, nuclear magnetic resonance, electron paramagnetic resonance), computational, and electrochemical techniques (cyclic voltammetry, differential pulse voltammetry, coulometry), including solid-state monocrystal X-ray diffraction analysis. In oxidation state IV, the Ru center is seven-coordinated and diamagnetic, whereas in oxidation state II, the complex has an unbonded dangling carboxylate and is six-coordinated while still diamagnetic. With oxidation state III, the coordination number is halfway between the coordination of oxidation states II and IV. Species generated in situ have also been characterized by spectroscopic, computational, and electrochemical techniques, together with the related species derived from a different degree of protonation and oxidation states. 4H⁺ can be generated potentiometrically, or voltammetrically, from 3²⁺, and both coexist in solution. While complex 3²⁺ is not catalytically active, the catalytic performance of complex 4H⁺ is characterized by the foot of the wave analysis, giving an impressive turnover frequency record of 8000 s^–1 at pH 7.0 and 50,000 s^–1 at pH 10.0. Density functional theory calculations provide a complete description of the water oxidation catalytic cycle of 4H⁺, manifesting the key functional role of the dangling carboxylate in lowering the activation free energies that lead to O–O bond formation.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC00112704

OSTI ID:: 1226070

Report Number(s):: BNL-108552-2015-JA; R&D Project: CO045; KC0301020

Journal Information:: Journal of the American Chemical Society, Vol. 137, Issue 33; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 217 works

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A Bio-inspired Cu ₄ O ₄ Cubane: Effective Molecular Catalysts for Electrocatalytic Water Oxidation in Aqueous Solution Jiang, Xin; Li, Jian; Yang, Bing Angewandte Chemie, Vol. 130, Issue 26 https://doi.org/10.1002/ange.201803944	journal	May 2018
A Charge‐Separated State that Lives for Almost a Second at a Conductive Metal Oxide Interface Sampaio, Renato N.; Troian‐Gautier, Ludovic; Meyer, Gerald J. Angewandte Chemie, Vol. 130, Issue 47 https://doi.org/10.1002/ange.201807627	journal	November 2018
A Charge-Separated State that Lives for Almost a Second at a Conductive Metal Oxide Interface Sampaio, Renato N.; Troian-Gautier, Ludovic; Meyer, Gerald J. Angewandte Chemie International Edition, Vol. 57, Issue 47 https://doi.org/10.1002/anie.201807627	journal	October 2018
Early photophysical events of a ruthenium( ii ) molecular dyad capable of performing photochemical water oxidation and of its model compounds Nastasi, Francesco; Santoro, Antonio; Serroni, Scolastica Photochemical & Photobiological Sciences, Vol. 18, Issue 9 https://doi.org/10.1039/c8pp00530c	journal	January 2019
Synthesis, Structure, and Water Oxidation Activity of Ruthenium(II) Complexes: Influence of Intramolecular Redox Process on O ₂ Evolution : Synthesis, Structure, and Water Oxidation Activity of Ruthenium(II) Complexes: Influence of Intramolecular Redox Process on O Dhiman, Rekha; Nagaraja, C. M. European Journal of Inorganic Chemistry, Vol. 2018, Issue 24 https://doi.org/10.1002/ejic.201800105	journal	June 2018
Revisiting O-O Bond Formation through Outer-Sphere Water Molecules versus Bimolecular Mechanisms in Water-Oxidation Catalysis (WOC) by CpIr Based Complexes: Revisiting O-O Bond Formation through Outer-Sphere Water Molecules versus Bimolecular Mechanisms in Water-Oxidation Catalysis (WOC) by CpIr Based Com Pasha, Farhan A.; Poater, Albert; Vummaleti, Sai V. C. European Journal of Inorganic Chemistry, Vol. 2019, Issue 15 https://doi.org/10.1002/ejic.201800500	journal	August 2018
Synthesis and characterization of [Ru(NC ^NHC O)(bpy)L] ⁺ complexes and their reactivity towards water oxidation Cai, Fanglin; Su, Wei; Younus, Hussein A. New Journal of Chemistry, Vol. 42, Issue 4 https://doi.org/10.1039/c7nj03198j	journal	January 2018
Ruthenium water oxidation catalysts containing the non-planar tetradentate ligand, biisoquinoline dicarboxylic acid (biqaH$_2$) Scherrer, Dominik; Schilling, Mauro; Luber, Sandra Royal Society of Chemistry https://doi.org/10.5167/uzh-133096	text	January 2016
A Million Turnover Molecular Anode for Catalytic Water Oxidation Creus, Jordi; Matheu, Roc; Peñafiel, Itziar Angewandte Chemie International Edition, Vol. 55, Issue 49 https://doi.org/10.1002/anie.201609167	journal	November 2016
Optimization of Synthetically Versatile Pyridylidene Amide Ligands for Efficient Iridium-Catalyzed Water Oxidation Navarro Blasco, Miquel; Smith, Christene A.; Li, Mo Wiley-VCH https://doi.org/10.7892/boris.116956	text	January 2018
The Art of Splitting Water: Storing Energy in a Readily Available and Convenient Form: The Art of Splitting Water: Storing Energy in a Readily Available and Convenient Form Shatskiy, Andrey; Kärkäs, Markus D.; Åkermark, Björn European Journal of Inorganic Chemistry, Vol. 2019, Issue 15 https://doi.org/10.1002/ejic.201801548	journal	March 2019
Strategic Isolation of a Polyoxocation Mimicking Vanadium(V) Oxide Layered-Structure by Stacking of [H2V2O8]4− Anions Bridged by (1,4,7-Triazacyclononane)Co(III) Complexes Frontiers in Chemistry, Vol. 6 https://doi.org/10.3389/fchem.2018.00375	journal	August 2018
Pentanuclear iron catalysts for water oxidation: substituents provide two routes to control onset potentials Praneeth, Vijayendran K. K.; Kondo, Mio; Okamura, Masaya Chemical Science, Vol. 10, Issue 17 https://doi.org/10.1039/c9sc00678h	journal	January 2019
Second Coordination Sphere Effects in an Evolved Ru Complex Based on Highly Adaptable Ligand Results in Rapid Water Oxidation Catalysis Vereshchuk, Nataliia; Matheu, Roc; Benet-Buchholz, Jordi Journal of the American Chemical Society, Vol. 142, Issue 11 https://doi.org/10.1021/jacs.9b11935	journal	February 2020
Towards the rational design of the Py5-ligand framework for ruthenium-based water oxidation catalysts Schilling, Mauro; Böhler, Michael; Luber, Sandra Dalton Transactions, Vol. 47, Issue 31 https://doi.org/10.1039/c8dt01209a	journal	January 2018
An Overview of Significant Achievements in Ruthenium-Based Molecular Water Oxidation Catalysis Kamdar, Jayneil; Grotjahn, Douglas Molecules, Vol. 24, Issue 3 https://doi.org/10.3390/molecules24030494	journal	January 2019
Multi-potential-step chronocoulospectrometry for electrocatalytic water oxidation by a mononuclear ruthenium aquo complex immobilized on a mesoporous ITO electrode Tsubonouchi, Yuta; Honta, Junichiro; Sato, Taisei Dalton Transactions, Vol. 49, Issue 5 https://doi.org/10.1039/c9dt04442f	journal	January 2020
Optimization of Synthetically Versatile Pyridylidene Amide Ligands for Efficient Iridium-Catalyzed Water Oxidation Navarro, Miquel; Smith, Christene A.; Li, Mo Chemistry - A European Journal, Vol. 24, Issue 24 https://doi.org/10.1002/chem.201705619	journal	April 2018
A Million Turnover Molecular Anode for Catalytic Water Oxidation Creus, Jordi; Matheu, Roc; Peñafiel, Itziar Angewandte Chemie, Vol. 128, Issue 49 https://doi.org/10.1002/ange.201609167	journal	November 2016
A pentanuclear iron catalyst designed for water oxidation Okamura, Masaya; Kondo, Mio; Kuga, Reiko Nature, Vol. 530, Issue 7591 https://doi.org/10.1038/nature16529	journal	February 2016
Behavior of Ru-bda Water-Oxidation Catalysts in Low Oxidation States Matheu, Roc; Ghaderian, Abolfazl; Francàs, Laia Chemistry - A European Journal, Vol. 24, Issue 49 https://doi.org/10.1002/chem.201801236	journal	August 2018

Linked Research (3)

Similar Records

Intramolecular Proton Transfer Boosts Water Oxidation Catalyzed by a Ru Complex

Journal Article · Wed Aug 26 00:00:00 EDT 2015 · Journal of the American Chemical Society · OSTI ID:1226070

Matheu, Roc; Ertem, Mehmed Z.; Benet-Buchholz, Jordi; +4 more

The Role of Seven-Coordination in Ru-Catalyzed Water Oxidation

Journal Article · Fri Jan 19 00:00:00 EST 2018 · ACS Catalysis · OSTI ID:1226070

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Second Coordination Sphere Effects in an Evolved Ru Complex Based on Highly Adaptable Ligand Results in Rapid Water Oxidation Catalysis

Journal Article · Tue Feb 11 00:00:00 EST 2020 · Journal of the American Chemical Society · OSTI ID:1226070

Vereshchuk, Nataliia; Matheu, Roc; Benet-Buchholz, Jordi; +7 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Ru complexes
seven coordination
redox properties
water oxidation catalysis
electrocatalysis
water splitting
intramolecular proton transfer

CCDC 1421700: Experimental Crystal Structure Determination: ZULKUO : bis(Pyridine-N)-(2,2':6',2''-terpyridine-6,6''-dicarboxylato-N,N',N'',O,O')-ruthenium bis(pyridine-N)-(2,2':6',2''-terpyridine-6,6''-dicarboxylato-N,N',N'',O)-ruthenium methanol solvate monohydrate Matheu, Roc; Ertem, Mehmed Z.; Benet-Buchholz, Jordi https://doi.org/10.5517/cc1jqd9y The current record is supplemented by this dataset	dataset	August 2015
CCDC 1421701: Experimental Crystal Structure Determination: ZULLEZ : bis(Pyridine)-(2,2':6',2''-terpyridine-6,6''-dicarboxylato)-ruthenium hexafluorophosphate Matheu, Roc; Ertem, Mehmed; Benet-Buchholz, Jordi https://doi.org/10.5517/cc1jqdbz The current record is supplemented by this dataset	dataset	August 2015
CCDC 1421699: Experimental Crystal Structure Determination: ZULKIC : bis(Pyridine)-(2,2':6',2''-terpyridine-6,6''-dicarboxylato)-ruthenium bis(hexafluorophosphate) Matheu, Roc; Ertem, Mehmed Z.; Benet-Buchholz, Jordi https://doi.org/10.5517/cc1jqd8x The current record is supplemented by this dataset	dataset	August 2015