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Title: Evaluation of the coordination preferences and catalytic pathways of heteroaxial cobalt oximes towards hydrogen generation

Abstract

Three new heteroaxial cobalt oxime catalysts, namely [CoIII(prdioxH)(4tBupy)(Cl)]PF6 (1), [CoIII(prdioxH)(4Pyrpy)(Cl)]PF6 (2), and [CoIII(prdioxH)(4Bzpy)(Cl)]PF6 (3) have been studied. These species contain chloro and substituted tert-butyl/pyrrolidine/benzoyl-pyridino ligands axially coordinated to a trivalent cobalt ion bound to the N4-oxime macrocycle (2E,2'E,3E,3'E)-3,3'-(propane-1,3-diylbis(azanylylidene))bis(butan-2-one)dioxime, abbreviated (prdioxH)– in its monoprotonated form. Emphasis was given to the spectroscopic investigation of the coordination preferences and spin configurations among the different 3d6 CoIII, 3d7 CoII, and 3d8 CoI oxidation states of the metal, and to the catalytic proton reduction with an evaluation of the pathways for the generation of H2via CoIII–H– or CoII–H– intermediates by mono and bimetallic routes. The strong field imposed by the (prdioxH)– ligand precludes the existence of high-spin configurations, and 6-coordinate geometry is favored by the LSCoIII species. Species 1 and 3 show a split CoIII/CoII electrochemical wave associated with partial chemical conversion to a [CoIII(prdioxH)Cl2] species, whereas 2 shows a single event. The reduction of these CoIII complexes yields LSCoII and LSCoI species in which the pyridine acts as the dominant axial ligand. In the presence of protons, the catalytically active CoI species generates a CoIII–H– hydride species that reacts heterolytically with another proton to generate dihydrogen. The intermediacy of a trifluoroacetate-bound CoIII/CoII couple inmore » the catalytic mechanism is proposed. Finally, these results allow for a generalization of the behavior of heteroaxial cobalt macrocycles and serve as guidelines for the development of new catalysts based on macrocyclic frameworks.« less

Authors:
 [1];  [1];  [2];  [1];  [1];  [1];  [3];  [2];  [1];  [1]
+ Show Author Affiliations
  1. Wayne State Univ., Detroit, MI (United States)
  2. Argonne National Lab. (ANL), Argonne, IL (United States)
  3. Michigan State Univ., East Lansing, MI (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); Chemical Sciences; Geosciences; and Biosciences Division
OSTI Identifier:
1351546
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Chemical Science
Additional Journal Information:
Journal Volume: 7; Journal Issue: 5; Journal ID: ISSN 2041-6520
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Basu, Debashis, Mazumder, Shivnath, Niklas, Jens, Baydoun, Habib, Wanniarachchi, Dakshika, Shi, Xuetao, Staples, Richard J., Poluektov, Oleg, Schlegel, H. Bernhard, and Verani, Cláudio N. Evaluation of the coordination preferences and catalytic pathways of heteroaxial cobalt oximes towards hydrogen generation. United States: N. p., 2016. Web. doi:10.1039/c5sc04214c.
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Basu, Debashis, Mazumder, Shivnath, Niklas, Jens, Baydoun, Habib, Wanniarachchi, Dakshika, Shi, Xuetao, Staples, Richard J., Poluektov, Oleg, Schlegel, H. Bernhard, & Verani, Cláudio N. Evaluation of the coordination preferences and catalytic pathways of heteroaxial cobalt oximes towards hydrogen generation. United States. https://doi.org/10.1039/c5sc04214c
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Basu, Debashis, Mazumder, Shivnath, Niklas, Jens, Baydoun, Habib, Wanniarachchi, Dakshika, Shi, Xuetao, Staples, Richard J., Poluektov, Oleg, Schlegel, H. Bernhard, and Verani, Cláudio N. Tue . "Evaluation of the coordination preferences and catalytic pathways of heteroaxial cobalt oximes towards hydrogen generation". United States. https://doi.org/10.1039/c5sc04214c. https://www.osti.gov/servlets/purl/1351546.
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@article{osti_1351546,
title = {Evaluation of the coordination preferences and catalytic pathways of heteroaxial cobalt oximes towards hydrogen generation},
author = {Basu, Debashis and Mazumder, Shivnath and Niklas, Jens and Baydoun, Habib and Wanniarachchi, Dakshika and Shi, Xuetao and Staples, Richard J. and Poluektov, Oleg and Schlegel, H. Bernhard and Verani, Cláudio N.},
abstractNote = {Three new heteroaxial cobalt oxime catalysts, namely [CoIII(prdioxH)(4tBupy)(Cl)]PF6 (1), [CoIII(prdioxH)(4Pyrpy)(Cl)]PF6 (2), and [CoIII(prdioxH)(4Bzpy)(Cl)]PF6 (3) have been studied. These species contain chloro and substituted tert-butyl/pyrrolidine/benzoyl-pyridino ligands axially coordinated to a trivalent cobalt ion bound to the N4-oxime macrocycle (2E,2'E,3E,3'E)-3,3'-(propane-1,3-diylbis(azanylylidene))bis(butan-2-one)dioxime, abbreviated (prdioxH)– in its monoprotonated form. Emphasis was given to the spectroscopic investigation of the coordination preferences and spin configurations among the different 3d6 CoIII, 3d7 CoII, and 3d8 CoI oxidation states of the metal, and to the catalytic proton reduction with an evaluation of the pathways for the generation of H2via CoIII–H– or CoII–H– intermediates by mono and bimetallic routes. The strong field imposed by the (prdioxH)– ligand precludes the existence of high-spin configurations, and 6-coordinate geometry is favored by the LSCoIII species. Species 1 and 3 show a split CoIII/CoII electrochemical wave associated with partial chemical conversion to a [CoIII(prdioxH)Cl2] species, whereas 2 shows a single event. The reduction of these CoIII complexes yields LSCoII and LSCoI species in which the pyridine acts as the dominant axial ligand. In the presence of protons, the catalytically active CoI species generates a CoIII–H– hydride species that reacts heterolytically with another proton to generate dihydrogen. The intermediacy of a trifluoroacetate-bound CoIII/CoII couple in the catalytic mechanism is proposed. Finally, these results allow for a generalization of the behavior of heteroaxial cobalt macrocycles and serve as guidelines for the development of new catalysts based on macrocyclic frameworks.},
doi = {10.1039/c5sc04214c},
journal = {Chemical Science},
number = 5,
volume = 7,
place = {United States},
year = {Tue Feb 02 00:00:00 EST 2016},
month = {Tue Feb 02 00:00:00 EST 2016}
}
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  • Sheldrick, George M.
  • Acta Crystallographica Section A Foundations of Crystallography, Vol. 64, Issue 1, p. 112-122
  • DOI: 10.1107/S0108767307043930

Water electrolysis and photoelectrolysis on electrodes engineered using biological and bio-inspired molecular systems
journal, January 2010

  • Tran, Phong D.; Artero, Vincent; Fontecave, Marc
  • Energy & Environmental Science, Vol. 3, Issue 6
  • DOI: 10.1039/b926749b

Proton Electroreduction Catalyzed by Cobaloximes:  Functional Models for Hydrogenases
journal, June 2005

  • Razavet, Mathieu; Artero, Vincent; Fontecave, Marc
  • Inorganic Chemistry, Vol. 44, Issue 13
  • DOI: 10.1021/ic050167z

A mechanistic study of proton reduction catalyzed by a pentapyridine cobalt complex: evidence for involvement of an anation-based pathway
journal, January 2013

  • King, Amanda E.; Surendranath, Yogesh; Piro, Nicholas A.
  • Chemical Science, Vol. 4, Issue 4
  • DOI: 10.1039/c3sc22239j

Density-functional approximation for the correlation energy of the inhomogeneous electron gas
journal, June 1986

Visible Light-Driven Hydrogen Production from Aqueous Protons Catalyzed by Molecular Cobaloxime Catalysts
journal, June 2009

  • Du, Pingwu; Schneider, Jacob; Luo, Genggeng
  • Inorganic Chemistry, Vol. 48, Issue 11
  • DOI: 10.1021/ic900389z

Electrocatalytic and Photocatalytic Hydrogen Production in Aqueous Solution by a Molecular Cobalt Complex
journal, April 2012

  • Singh, Wangkheimayum Marjit; Baine, Teera; Kudo, Shotaro
  • Angewandte Chemie International Edition, Vol. 51, Issue 24
  • DOI: 10.1002/anie.201200082

Corrin nitrogens and remote dimethylbenzimidazole nitrogen interactions in Cob(II)alamin studied with HYSCORE at X- and Q-band
journal, May 2002

Single-crystal structure validation with the program PLATON
journal, January 2003

Electron Spin Echo Envelope Modulation (ESEEM) Spectroscopy of Cobalt(II) Bis(dimethylglyoximes): Equatorial Co-N Coupling Parameters
journal, March 1995

  • Wirt, Michael D.; Bender, Christopher J.; Peisach, Jack
  • Inorganic Chemistry, Vol. 34, Issue 7
  • DOI: 10.1021/ic00111a010

Electrocatalytic Hydrogen Evolution at Low Overpotentials by Cobalt Macrocyclic Glyoxime and Tetraimine Complexes
journal, July 2007

  • Hu, Xile; Brunschwig, Bruce S.; Peters, Jonas C.
  • Journal of the American Chemical Society, Vol. 129, Issue 29
  • DOI: 10.1021/ja067876b

Cobalt and nickel diimine-dioxime complexes as molecular electrocatalysts for hydrogen evolution with low overvoltages
journal, November 2009

  • Jacques, P. -A.; Artero, V.; Pecaut, J.
  • Proceedings of the National Academy of Sciences, Vol. 106, Issue 49
  • DOI: 10.1073/pnas.0907775106

Photolysis Secondary Products of Cobaloximes and Imino/Oxime Compounds Controlled by Steric Hindrance Imposed by the Lewis Base
journal, July 2005

  • Rangel, Maria; Leite, Andreia; Gomes, João
  • Organometallics, Vol. 24, Issue 14
  • DOI: 10.1021/om0580046

Cobaloxime-Based Photocatalytic Devices for Hydrogen Production
journal, January 2008

  • Fihri, Aziz; Artero, Vincent; Razavet, Mathieu
  • Angewandte Chemie, Vol. 120, Issue 3
  • DOI: 10.1002/ange.200702953

Selective Reduction of Aqueous Protons to Hydrogen with a Synthetic Cobaloxime Catalyst in the Presence of Atmospheric Oxygen
journal, August 2012

  • Lakadamyali, Fezile; Kato, Masaru; Muresan, Nicoleta M.
  • Angewandte Chemie, Vol. 124, Issue 37
  • DOI: 10.1002/ange.201204180

Electrocatalytic and Photocatalytic Hydrogen Production in Aqueous Solution by a Molecular Cobalt Complex
journal, April 2012

  • Singh, Wangkheimayum Marjit; Baine, Teera; Kudo, Shotaro
  • Angewandte Chemie, Vol. 124, Issue 24
  • DOI: 10.1002/ange.201200082

Ligand Transformations and Efficient Proton/Water Reduction with Cobalt Catalysts Based on Pentadentate Pyridine-Rich Environments
journal, December 2014

  • Basu, Debashis; Mazumder, Shivnath; Shi, Xuetao
  • Angewandte Chemie, Vol. 127, Issue 7
  • DOI: 10.1002/ange.201409813

Quantum Mechanical Continuum Solvation Models
journal, October 2005

  • Tomasi, Jacopo; Menucci, Benedetta; Cammi, Roberto
  • ChemInform, Vol. 36, Issue 42
  • DOI: 10.1002/chin.200542292

Distinct Proton and Water Reduction Behavior with a Cobalt(III) Electrocatalyst Based on Pentadentate Oximes
journal, April 2015

  • Basu, Debashis; Mazumder, Shivnath; Shi, Xuetao
  • Angewandte Chemie, Vol. 127, Issue 24
  • DOI: 10.1002/ange.201501410

Hydrogen Production by Molecular Photocatalysis
journal, December 2007

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    Works referencing / citing this record:

    Deactivation of a Cobalt Catalyst for Water Reduction through Valence Tautomerism
    journal, May 2017

    • Baydoun, Habib; Mazumder, Shivnath; Schlegel, H. Bernhard
    • Chemistry - A European Journal, Vol. 23, Issue 39
    • DOI: 10.1002/chem.201701783

    A Smorgasbord of 17 Cobalt Complexes Active for Photocatalytic Hydrogen Evolution
    journal, June 2018

    • Hogue, Ross W.; Schott, Olivier; Hanan, Garry S.
    • Chemistry - A European Journal, Vol. 24, Issue 39
    • DOI: 10.1002/chem.201800396

    A Bisamide Ruthenium Polypyridyl Complex as a Robust and Efficient Photosensitizer for Hydrogen Production
    journal, October 2017

    • Schott, Olivier; Pal, Amlan K.; Chartrand, Daniel
    • ChemSusChem, Vol. 10, Issue 22
    • DOI: 10.1002/cssc.201701543

    A mechanism study on the hydrogen evolution reaction catalyzed by molybdenum disulfide complexes
    journal, January 2018

    • Yang, Ti-Long; Ni, Shao-Fei; Qin, Peng
    • Chemical Communications, Vol. 54, Issue 9
    • DOI: 10.1039/c7cc08632f

    Ni( ii ) complexes of the phosphine-oxime Ph 2 PC 6 H 4 -2-CHNOH
    journal, January 2018

    • Basu, Debashis; Woods, Toby J.; Rauchfuss, Thomas B.
    • Dalton Transactions, Vol. 47, Issue 21
    • DOI: 10.1039/c8dt01551a

    Electroreduction of a Co II coordination complex producing a metal–organic film with high performance toward electrocatalytic hydrogen evolution
    journal, January 2018

    • Bezerra, Leticia S.; Rosa, Persiely P.; Fortunato, Guilherme V.
    • Journal of Materials Chemistry A, Vol. 6, Issue 40
    • DOI: 10.1039/c8ta07340f

    Influence of nitro substituents on the redox, electronic, and proton reduction catalytic behavior of phenolate-based [N 2 O 3 ]-type cobalt( iii ) complexes
    journal, January 2019

    • Basu, Debashis; Mazumder, Shivnath; Kpogo, Kenneth K.
    • Dalton Transactions, Vol. 48, Issue 39
    • DOI: 10.1039/c9dt03158h

    Hydrothermal Synthesis, Crystal Structure, and Photoluminescent Properties of Li[UO2(CH3COO)3]3[Co(H2O)6]
    journal, December 2017

    • AlDamen, Murad A.; Juwhari, Hassan K.; Al-zuheiri, Aya M.
    • Crystallography Reports, Vol. 62, Issue 7
    • DOI: 10.1134/s1063774517070021
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