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

Abstract

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 tda2– being [2,2':6',2"-terpyridine]-6,6"-dicarboxylate, including complex [RuIV(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 bymore » 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.« less

Authors:
 [1];  [2];  [1];  [3];  [4];  [5];  [6]
+ Show Author Affiliations
  1. Institute of Chemical Research of Catalonia (ICIQ), Tarragona (Spain)
  2. Brookhaven National Lab. (BNL), Upton, NY (United States)
  3. Univ. de Valencia, Paterna (Spain)
  4. Yale Univ., New Haven, CT (United States)
  5. Univ. Autonoma de Barcelona, Barcelona (Spain)
  6. Institute of Chemical Research of Catalonia (ICIQ), Tarragona (Spain); Univ. Autonoma de Barcelona, Barcelona (Spain)
Publication Date:
Research Org.:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1226070
Report Number(s):
BNL-108552-2015-JA
Journal ID: ISSN 0002-7863; R&D Project: CO045; KC0301020
Grant/Contract Number:  
SC00112704
Resource Type:
Accepted Manuscript
Journal Name:
Journal of the American Chemical Society
Additional Journal Information:
Journal Volume: 137; Journal Issue: 33; Journal ID: ISSN 0002-7863
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Ru complexes; seven coordination; redox properties; water oxidation catalysis; electrocatalysis; water splitting; intramolecular proton transfer

Citation Formats

Matheu, Roc, Ertem, Mehmed Z., Benet-Buchholz, J., Coronado, Eugenio, Batista, Victor S., Sala, Xavier, and Llobet, Antoni. Intramolecular proton transfer boosts water oxidation catalyzed by a Ru complex. United States: N. p., 2015. Web. doi:10.1021/jacs.5b06541.
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Matheu, Roc, Ertem, Mehmed Z., Benet-Buchholz, J., Coronado, Eugenio, Batista, Victor S., Sala, Xavier, & Llobet, Antoni. Intramolecular proton transfer boosts water oxidation catalyzed by a Ru complex. United States. https://doi.org/10.1021/jacs.5b06541
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Matheu, Roc, Ertem, Mehmed Z., Benet-Buchholz, J., Coronado, Eugenio, Batista, Victor S., Sala, Xavier, and Llobet, Antoni. Thu . "Intramolecular proton transfer boosts water oxidation catalyzed by a Ru complex". United States. https://doi.org/10.1021/jacs.5b06541. https://www.osti.gov/servlets/purl/1226070.
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@article{osti_1226070,
title = {Intramolecular proton transfer boosts water oxidation catalyzed by a Ru complex},
author = {Matheu, Roc and Ertem, Mehmed Z. and Benet-Buchholz, J. and Coronado, Eugenio and Batista, Victor S. and Sala, Xavier and Llobet, Antoni},
abstractNote = {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 tda2– being [2,2':6',2"-terpyridine]-6,6"-dicarboxylate, including complex [RuIV(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.},
doi = {10.1021/jacs.5b06541},
journal = {Journal of the American Chemical Society},
number = 33,
volume = 137,
place = {United States},
year = {Thu Jul 30 00:00:00 EDT 2015},
month = {Thu Jul 30 00:00:00 EDT 2015}
}
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    • DOI: 10.1002/anie.201803944

    Control over Electrochemical Water Oxidation Catalysis by Preorganization of Molecular Ruthenium Catalysts in Self-Assembled Nanospheres
    journal, August 2018

    Incorporation of redox-inactive cations promotes iron catalyzed aerobic C–H oxidation at mild potentials
    journal, January 2018

    • Chantarojsiri, Teera; Ziller, Joseph W.; Yang, Jenny Y.
    • Chemical Science, Vol. 9, Issue 9
    • DOI: 10.1039/c7sc04486k

    Mononuclear ruthenium compounds bearing N-donor and N-heterocyclic carbene ligands: structure and oxidative catalysis
    journal, January 2017

    • Liu, Hai-Jie; Gil-Sepulcre, Marcos; Francàs, Laia
    • Dalton Transactions, Vol. 46, Issue 9
    • DOI: 10.1039/c6dt04729g

    Artificial photosynthesis: opportunities and challenges of molecular catalysts
    journal, January 2019

    • Zhang, Biaobiao; Sun, Licheng
    • Chemical Society Reviews, Vol. 48, Issue 7
    • DOI: 10.1039/c8cs00897c

    A bioinspired soluble manganese cluster as a water oxidation electrocatalyst with low overpotential
    journal, November 2017

    Universal scaling relations for the rational design of molecular water oxidation catalysts with near-zero overpotential
    journal, November 2019

    Catalytic Oxidation of Water to Dioxygen by Mononuclear Ru Complexes Bearing a 2,6‐Pyridinedicarboxylato Ligand
    journal, November 2018

    • Hoque, Md Asmaul; Benet‐Buchholz, Jordi; Llobet, Antoni
    • ChemSusChem, Vol. 12, Issue 9
    • DOI: 10.1002/cssc.201802996

    Ir- and Ru-doped layered double hydroxides as affordable heterogeneous catalysts for electrochemical water oxidation
    journal, January 2020

    • Fagiolari, Lucia; Zaccaria, Francesco; Costantino, Ferdinando
    • Dalton Transactions, Vol. 49, Issue 8
    • DOI: 10.1039/c9dt04306c

    Ir- and Ru-doped layered double hydroxides as affordable heterogeneous catalysts for electrochemical water oxidation
    text, January 2020

    • Fagiolari, Lucia; Zaccaria, Francesco; Costantino, Ferdinando
    • Royal Society of Chemistry
    • DOI: 10.5167/uzh-198940

    The development of molecular water oxidation catalysts
    journal, April 2019

    • Matheu, Roc; Garrido-Barros, Pablo; Gil-Sepulcre, Marcos
    • Nature Reviews Chemistry, Vol. 3, Issue 5
    • DOI: 10.1038/s41570-019-0096-0

    Collaboration between experiment and theory in solar fuels research
    journal, January 2019

    • Spies, Jacob A.; Perets, Ethan A.; Fisher, Katherine J.
    • Chemical Society Reviews, Vol. 48, Issue 7
    • DOI: 10.1039/c8cs00819a

    Modeling the Catalyst Activation Step in a Metal–Ligand Radical Mechanism Based Water Oxidation System
    journal, May 2019

    Universal scaling relations for the rational design of molecular water oxidation catalysts with near-zero overpotential
    journal, November 2019

    Iridium Water Oxidation Catalysts Based on Pyridine‐Carbene Alkyl‐Substituted Ligands
    text, January 2019

    A Bio-inspired Cu 4 O 4 Cubane: Effective Molecular Catalysts for Electrocatalytic Water Oxidation in Aqueous Solution
    journal, May 2018

    A Charge‐Separated State that Lives for Almost a Second at a Conductive Metal Oxide Interface
    journal, November 2018

    • Sampaio, Renato N.; Troian‐Gautier, Ludovic; Meyer, Gerald J.
    • Angewandte Chemie, Vol. 130, Issue 47
    • DOI: 10.1002/ange.201807627

    A Charge-Separated State that Lives for Almost a Second at a Conductive Metal Oxide Interface
    journal, October 2018

    • Sampaio, Renato N.; Troian-Gautier, Ludovic; Meyer, Gerald J.
    • Angewandte Chemie International Edition, Vol. 57, Issue 47
    • DOI: 10.1002/anie.201807627

    Early photophysical events of a ruthenium( ii ) molecular dyad capable of performing photochemical water oxidation and of its model compounds
    journal, January 2019

    • Nastasi, Francesco; Santoro, Antonio; Serroni, Scolastica
    • Photochemical & Photobiological Sciences, Vol. 18, Issue 9
    • DOI: 10.1039/c8pp00530c

    Synthesis and characterization of [Ru(NC NHC O)(bpy)L] + complexes and their reactivity towards water oxidation
    journal, January 2018

    • Cai, Fanglin; Su, Wei; Younus, Hussein A.
    • New Journal of Chemistry, Vol. 42, Issue 4
    • DOI: 10.1039/c7nj03198j

    Ruthenium water oxidation catalysts containing the non-planar tetradentate ligand, biisoquinoline dicarboxylic acid (biqaH$_2$)
    text, January 2016

    • Scherrer, Dominik; Schilling, Mauro; Luber, Sandra
    • Royal Society of Chemistry
    • DOI: 10.5167/uzh-133096

    Intramolecular hydrogen-bonding in a cobalt aqua complex and electrochemical water oxidation activity
    journal, January 2018

    • Khosrowabadi Kotyk, Juliet F.; Hanna, Caitlin M.; Combs, Rebecca L.
    • Chemical Science, Vol. 9, Issue 10
    • DOI: 10.1039/c7sc04960a

    A Million Turnover Molecular Anode for Catalytic Water Oxidation
    journal, November 2016

    • Creus, Jordi; Matheu, Roc; Peñafiel, Itziar
    • Angewandte Chemie International Edition, Vol. 55, Issue 49
    • DOI: 10.1002/anie.201609167

    Optimization of Synthetically Versatile Pyridylidene Amide Ligands for Efficient Iridium-Catalyzed Water Oxidation
    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
    journal, March 2019

    • Shatskiy, Andrey; Kärkäs, Markus D.; Åkermark, Björn
    • European Journal of Inorganic Chemistry, Vol. 2019, Issue 15
    • DOI: 10.1002/ejic.201801548

    Pentanuclear iron catalysts for water oxidation: substituents provide two routes to control onset potentials
    journal, January 2019

    • Praneeth, Vijayendran K. K.; Kondo, Mio; Okamura, Masaya
    • Chemical Science, Vol. 10, Issue 17
    • DOI: 10.1039/c9sc00678h

    Second Coordination Sphere Effects in an Evolved Ru Complex Based on Highly Adaptable Ligand Results in Rapid Water Oxidation Catalysis
    journal, February 2020

    • Vereshchuk, Nataliia; Matheu, Roc; Benet-Buchholz, Jordi
    • Journal of the American Chemical Society, Vol. 142, Issue 11
    • DOI: 10.1021/jacs.9b11935

    Towards the rational design of the Py5-ligand framework for ruthenium-based water oxidation catalysts
    journal, January 2018

    • Schilling, Mauro; Böhler, Michael; Luber, Sandra
    • Dalton Transactions, Vol. 47, Issue 31
    • DOI: 10.1039/c8dt01209a

    An Overview of Significant Achievements in Ruthenium-Based Molecular Water Oxidation Catalysis
    journal, January 2019

    Optimization of Synthetically Versatile Pyridylidene Amide Ligands for Efficient Iridium-Catalyzed Water Oxidation
    journal, April 2018

    • Navarro, Miquel; Smith, Christene A.; Li, Mo
    • Chemistry - A European Journal, Vol. 24, Issue 24
    • DOI: 10.1002/chem.201705619

    Low overpotential water oxidation at neutral pH catalyzed by a copper( ii ) porphyrin
    journal, January 2019

    • Liu, Yanju; Han, Yongzhen; Zhang, Zongyao
    • Chemical Science, Vol. 10, Issue 9
    • DOI: 10.1039/c8sc04529a

    A Million Turnover Molecular Anode for Catalytic Water Oxidation
    journal, November 2016

    • Creus, Jordi; Matheu, Roc; Peñafiel, Itziar
    • Angewandte Chemie, Vol. 128, Issue 49
    • DOI: 10.1002/ange.201609167

    A pentanuclear iron catalyst designed for water oxidation
    journal, February 2016

    • Okamura, Masaya; Kondo, Mio; Kuga, Reiko
    • Nature, Vol. 530, Issue 7591
    • DOI: 10.1038/nature16529

    Behavior of Ru-bda Water-Oxidation Catalysts in Low Oxidation States
    journal, August 2018

    • Matheu, Roc; Ghaderian, Abolfazl; Francàs, Laia
    • Chemistry - A European Journal, Vol. 24, Issue 49
    • DOI: 10.1002/chem.201801236
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