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Title: Reduction of CO 2 by a masked two-coordinate cobalt( i ) complex and characterization of a proposed oxodicobalt( ii ) intermediate

Abstract

Fixation and chemical reduction of CO2 are important for utilization of this abundant resource, and understanding the detailed mechanism of C–O cleavage is needed for rational development of CO2 reduction methods. Here, we describe a detailed analysis of the mechanism of the reaction of a masked two-coordinate cobalt(I) complex, LtBuCo (where LtBu = 2,2,6,6-tetramethyl-3,5-bis[(2,6-diisopropylphenyl)imino]hept-4-yl), with CO2, which yields two products of C–O cleavage, the cobalt(I) monocarbonyl complex LtBuCo(CO) and the dicobalt(II) carbonate complex (LtBuCo)2(μ-CO3). Kinetic studies and computations show that the κN,η6-arene isomer of LtBuCo rearranges to the κ2N,N' binding mode prior to binding of CO2, which contrasts with the mechanism of binding of other substrates to LtBuCo. Density functional theory (DFT) studies show that the only low-energy pathways for cleavage of CO2 proceed through bimetallic mechanisms, and DFT and highly correlated domain-based local pair natural orbital coupled cluster (DLPNO-CCSD(T)) calculations reveal the cooperative effects of the two metal centers during facile C–O bond rupture. A plausible intermediate in the reaction of CO2 with LtBuCo is the oxodicobalt(II) complex LtBuCoOCoLtBu, which has been independently synthesized through the reaction of LtBuCo with N2O. The rapid reaction of LtBuCoOCoLtBu with CO2 to form the carbonate product indicates that the oxo species ismore » kinetically competent to be an intermediate during CO2 cleavage by LtBuCo. LtBuCoOCoLtBu is a novel example of a thoroughly characterized molecular cobalt–oxo complex where the cobalt ions are clearly in the +2 oxidation state. Its nucleophilic reactivity is a consequence of high charge localization on the μ-oxo ligand between two antiferromagnetically coupled high-spin cobalt(II) centers, as characterized by DFT and multireference complete active space self-consistent field (CASSCF) calculations.« less

Authors:
ORCiD logo [1];  [2];  [3]; ORCiD logo [4];  [5]; ORCiD logo [5]; ORCiD logo [6];  [4]; ORCiD logo [2];  [7]; ORCiD logo [7]; ORCiD logo [3]
+ Show Author Affiliations
  1. Max Planck Institute for Chemical Energy Conversion, Mülheim an der Ruhr, Germany, CSIR Central Mechanical Engineering Research Institute, Durgapur 713209
  2. Department of Chemistry, University of Rochester, Rochester, USA
  3. Department of Chemistry, Yale University, New Haven, USA
  4. Max Planck Institute for Chemical Energy Conversion, Mülheim an der Ruhr, Germany
  5. Department of Chemistry and Chemical Biology, Baker Laboratory, Cornell University, Ithaca, USA
  6. Department of Chemistry, Trinity University, San Antonio, USA
  7. Max Planck Institute for Coal Research, Mülheim an der Ruhr, Germany
Publication Date:
Research Org.:
Univ. of Rochester, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC); National Science Foundation (NSF)
OSTI Identifier:
1481442
Alternate Identifier(s):
OSTI ID: 1610579
Grant/Contract Number:  
FG02-09ER16089; SC0001834
Resource Type:
Published Article
Journal Name:
Chemical Science
Additional Journal Information:
Journal Name: Chemical Science Journal Volume: 10 Journal Issue: 3; Journal ID: ISSN 2041-6520
Publisher:
Royal Society of Chemistry
Country of Publication:
United Kingdom
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemistry

Citation Formats

Roy, Lisa, Al-Afyouni, Malik H., DeRosha, Daniel E., Mondal, Bhaskar, DiMucci, Ida M., Lancaster, Kyle M., Shearer, Jason, Bill, Eckhard, Brennessel, William W., Neese, Frank, Ye, Shengfa, and Holland, Patrick L. Reduction of CO 2 by a masked two-coordinate cobalt( i ) complex and characterization of a proposed oxodicobalt( ii ) intermediate. United Kingdom: N. p., 2019. Web. doi:10.1039/C8SC02599A.
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Roy, Lisa, Al-Afyouni, Malik H., DeRosha, Daniel E., Mondal, Bhaskar, DiMucci, Ida M., Lancaster, Kyle M., Shearer, Jason, Bill, Eckhard, Brennessel, William W., Neese, Frank, Ye, Shengfa, & Holland, Patrick L. Reduction of CO 2 by a masked two-coordinate cobalt( i ) complex and characterization of a proposed oxodicobalt( ii ) intermediate. United Kingdom. https://doi.org/10.1039/C8SC02599A
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Roy, Lisa, Al-Afyouni, Malik H., DeRosha, Daniel E., Mondal, Bhaskar, DiMucci, Ida M., Lancaster, Kyle M., Shearer, Jason, Bill, Eckhard, Brennessel, William W., Neese, Frank, Ye, Shengfa, and Holland, Patrick L. Wed . "Reduction of CO 2 by a masked two-coordinate cobalt( i ) complex and characterization of a proposed oxodicobalt( ii ) intermediate". United Kingdom. https://doi.org/10.1039/C8SC02599A.
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@article{osti_1481442,
title = {Reduction of CO 2 by a masked two-coordinate cobalt( i ) complex and characterization of a proposed oxodicobalt( ii ) intermediate},
author = {Roy, Lisa and Al-Afyouni, Malik H. and DeRosha, Daniel E. and Mondal, Bhaskar and DiMucci, Ida M. and Lancaster, Kyle M. and Shearer, Jason and Bill, Eckhard and Brennessel, William W. and Neese, Frank and Ye, Shengfa and Holland, Patrick L.},
abstractNote = {Fixation and chemical reduction of CO2 are important for utilization of this abundant resource, and understanding the detailed mechanism of C–O cleavage is needed for rational development of CO2 reduction methods. Here, we describe a detailed analysis of the mechanism of the reaction of a masked two-coordinate cobalt(I) complex, LtBuCo (where LtBu = 2,2,6,6-tetramethyl-3,5-bis[(2,6-diisopropylphenyl)imino]hept-4-yl), with CO2, which yields two products of C–O cleavage, the cobalt(I) monocarbonyl complex LtBuCo(CO) and the dicobalt(II) carbonate complex (LtBuCo)2(μ-CO3). Kinetic studies and computations show that the κN,η6-arene isomer of LtBuCo rearranges to the κ2N,N' binding mode prior to binding of CO2, which contrasts with the mechanism of binding of other substrates to LtBuCo. Density functional theory (DFT) studies show that the only low-energy pathways for cleavage of CO2 proceed through bimetallic mechanisms, and DFT and highly correlated domain-based local pair natural orbital coupled cluster (DLPNO-CCSD(T)) calculations reveal the cooperative effects of the two metal centers during facile C–O bond rupture. A plausible intermediate in the reaction of CO2 with LtBuCo is the oxodicobalt(II) complex LtBuCoOCoLtBu, which has been independently synthesized through the reaction of LtBuCo with N2O. The rapid reaction of LtBuCoOCoLtBu with CO2 to form the carbonate product indicates that the oxo species is kinetically competent to be an intermediate during CO2 cleavage by LtBuCo. LtBuCoOCoLtBu is a novel example of a thoroughly characterized molecular cobalt–oxo complex where the cobalt ions are clearly in the +2 oxidation state. Its nucleophilic reactivity is a consequence of high charge localization on the μ-oxo ligand between two antiferromagnetically coupled high-spin cobalt(II) centers, as characterized by DFT and multireference complete active space self-consistent field (CASSCF) calculations.},
doi = {10.1039/C8SC02599A},
journal = {Chemical Science},
number = 3,
volume = 10,
place = {United Kingdom},
year = {Wed Jan 16 00:00:00 EST 2019},
month = {Wed Jan 16 00:00:00 EST 2019}
}
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  • Chem. Soc. Rev., Vol. 38, Issue 1
  • DOI: 10.1039/B804323J

Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
journal, April 1994

  • Schäfer, Ansgar; Huber, Christian; Ahlrichs, Reinhart
  • The Journal of Chemical Physics, Vol. 100, Issue 8
  • DOI: 10.1063/1.467146

Synthesis, Structure, and Spectroscopy of an Oxodiiron(II) Complex
journal, July 2005

  • Eckert, Nathan A.; Stoian, Sebastian; Smith, Jeremy M.
  • Journal of the American Chemical Society, Vol. 127, Issue 26
  • DOI: 10.1021/ja0436704

Bioinspired Nonheme Iron Catalysts for C–H and C═C Bond Oxidation: Insights into the Nature of the Metal-Based Oxidants
journal, August 2015

Frontiers, Opportunities, and Challenges in Biochemical and Chemical Catalysis of CO 2 Fixation
journal, June 2013

  • Appel, Aaron M.; Bercaw, John E.; Bocarsly, Andrew B.
  • Chemical Reviews, Vol. 113, Issue 8
  • DOI: 10.1021/cr300463y

Electrons, Photons, Protons and Earth-Abundant Metal Complexes for Molecular Catalysis of CO 2 Reduction
journal, November 2016

Inhibition of mitochondrial calcium ion transport by an oxo-bridged dinuclear ruthenium ammine complex
journal, May 1991

  • Ying, Wen Long; Emerson, Jeffrey; Clarke, Michael J.
  • Biochemistry, Vol. 30, Issue 20
  • DOI: 10.1021/bi00234a016

Formation of a Unique Zinc Carbamate by CO 2 Fixation: Implications for the Reactivity of Tetra-Azamacrocycle Ligated Zn(II) Complexes
journal, February 2008

  • Notni, Johannes; Schenk, Stephan; Görls, Helmar
  • Inorganic Chemistry, Vol. 47, Issue 4
  • DOI: 10.1021/ic701899u
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