Computational Characterization of Redox Non-Innocence in Cobalt-Bis(Diaryldithiolene)-Catalyzed Proton Reduction
Abstract
Here, localized orbital bonding analysis (LOBA) was employed to probe the oxidation state in cobalt-bis(diaryldithiolene)-catalyzed proton reduction in nonaqueous media. LOBA calculations provide both the oxidation state and chemically intuitive views of bonding in cobalt-bis(diaryldithiolene) species and therefore allow characterization of the role of the redox non-innocent dithiolene ligand. LOBA results show that the reduction of the monoanion species [1Br]- is metal-centered and gives a cobalt(II) ion species, [1Br]2-, coordinated to two dianionic ene-1,2-dithiolates. This electronic configuration is in agreement with the solution magnetic moment observed for the analogous salt [1F]2-(μeff= 2.39 μB). Protonation of [1Br]2- yields the cobalt(III)-hydride [1Br(CoH)]- species in which the Co-H bond is computed to be highly covalent (Löwdin populations close to 0.50 on cobalt and hydrogen atoms). Further reduction of [1Br(CoH)]- forms a more basic cobalt(II)-H intermediate [1Br(CoH)]2- (S = 0) from which protonation at sulfur gives a S-H bond syn to the Co-H bond. Formation of a cobalt-dihydrogen [1Br(CoH2)]- intermediate is calculated to occur via a homocoupling (H•+ H•→ H2) step with a free energy of activation of 5.9 kcal/mol in solution (via C-PCM approach).
- Authors:
-
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Joint Center for Artificial Photosynthesis (JCAP) and Materials Sciences Division
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division; Univ. of California, Berkeley, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1474911
- Grant/Contract Number:
- AC02-05CH11231; SC0004993
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Theory and Computation
- Additional Journal Information:
- Journal Volume: 12; Journal Issue: 1; Related Information: © 2015 American Chemical Society.; Journal ID: ISSN 1549-9618
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Panetier, Julien A., Letko, Christopher S., Tilley, T. Don, and Head-Gordon, Martin. Computational Characterization of Redox Non-Innocence in Cobalt-Bis(Diaryldithiolene)-Catalyzed Proton Reduction. United States: N. p., 2015.
Web. doi:10.1021/acs.jctc.5b00968.
Panetier, Julien A., Letko, Christopher S., Tilley, T. Don, & Head-Gordon, Martin. Computational Characterization of Redox Non-Innocence in Cobalt-Bis(Diaryldithiolene)-Catalyzed Proton Reduction. United States. https://doi.org/10.1021/acs.jctc.5b00968
Panetier, Julien A., Letko, Christopher S., Tilley, T. Don, and Head-Gordon, Martin. Mon .
"Computational Characterization of Redox Non-Innocence in Cobalt-Bis(Diaryldithiolene)-Catalyzed Proton Reduction". United States. https://doi.org/10.1021/acs.jctc.5b00968. https://www.osti.gov/servlets/purl/1474911.
@article{osti_1474911,
title = {Computational Characterization of Redox Non-Innocence in Cobalt-Bis(Diaryldithiolene)-Catalyzed Proton Reduction},
author = {Panetier, Julien A. and Letko, Christopher S. and Tilley, T. Don and Head-Gordon, Martin},
abstractNote = {Here, localized orbital bonding analysis (LOBA) was employed to probe the oxidation state in cobalt-bis(diaryldithiolene)-catalyzed proton reduction in nonaqueous media. LOBA calculations provide both the oxidation state and chemically intuitive views of bonding in cobalt-bis(diaryldithiolene) species and therefore allow characterization of the role of the redox non-innocent dithiolene ligand. LOBA results show that the reduction of the monoanion species [1Br]- is metal-centered and gives a cobalt(II) ion species, [1Br]2-, coordinated to two dianionic ene-1,2-dithiolates. This electronic configuration is in agreement with the solution magnetic moment observed for the analogous salt [1F]2-(μeff= 2.39 μB). Protonation of [1Br]2- yields the cobalt(III)-hydride [1Br(CoH)]- species in which the Co-H bond is computed to be highly covalent (Löwdin populations close to 0.50 on cobalt and hydrogen atoms). Further reduction of [1Br(CoH)]- forms a more basic cobalt(II)-H intermediate [1Br(CoH)]2- (S = 0) from which protonation at sulfur gives a S-H bond syn to the Co-H bond. Formation of a cobalt-dihydrogen [1Br(CoH2)]- intermediate is calculated to occur via a homocoupling (H•+ H•→ H2) step with a free energy of activation of 5.9 kcal/mol in solution (via C-PCM approach).},
doi = {10.1021/acs.jctc.5b00968},
journal = {Journal of Chemical Theory and Computation},
number = 1,
volume = 12,
place = {United States},
year = {Mon Nov 23 00:00:00 EST 2015},
month = {Mon Nov 23 00:00:00 EST 2015}
}
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