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Title: Why Two Metals Are Better Than One for Heterodinuclear Cobalt–Zirconium-Catalyzed Kumada Coupling

Abstract

Heterodinuclear transition metal complexes with a direct metal–metal interaction offer the potential of unique reactivity compared with mononuclear catalysts. Heterodinuclear Co–Zr complexes with phosphinoamide ligands bridging Co and Zr metal centers are effective precatalysts for Kumada C–C bond coupling reactions between alkyl halides and alkyl Grignards. On the other hand, the analogous mononuclear Co tris(phosphinoamine) complex without Zr provides very inefficient catalysis. Here we describe density functional theory calculations that reveal the mechanistic and reactivity impact of the Co–Zr metal–metal interaction and phosphinoamide ligands on alkyl halide–alkyl Grignard Kumada coupling catalysis. The Co–Zr interaction enables two-electron reduction of the precatalyst to form an active catalyst, which then allows a low-energy electron-transfer alkyl halide oxidative addition mechanism. The Co–Zr interaction and the phosphinoamide ligands bridging the metal centers provide a dialkyl intermediate with a low-energy C–C bond forming reductive elimination route through a phosphine dissociation pathway, which is not viable for an analogous mononuclear Co complex.

Authors:
 [1];  [1];  [1]; ORCiD logo [2]; ORCiD logo [1]
  1. Brigham Young Univ., Provo, UT (United States)
  2. The Ohio State Univ., Columbus, OH (United States)
Publication Date:
Research Org.:
Brandeis Univ., Waltham, MA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division
OSTI Identifier:
1524783
Grant/Contract Number:  
SC0014151
Resource Type:
Accepted Manuscript
Journal Name:
Organometallics
Additional Journal Information:
Journal Volume: 37; Journal Issue: 22; Journal ID: ISSN 0276-7333
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Coombs, Jimmy, Perry, Dalton, Kwon, Doo-Hyun, Thomas, Christine M., and Ess, Daniel H. Why Two Metals Are Better Than One for Heterodinuclear Cobalt–Zirconium-Catalyzed Kumada Coupling. United States: N. p., 2018. Web. doi:10.1021/acs.organomet.8b00449.
Coombs, Jimmy, Perry, Dalton, Kwon, Doo-Hyun, Thomas, Christine M., & Ess, Daniel H. Why Two Metals Are Better Than One for Heterodinuclear Cobalt–Zirconium-Catalyzed Kumada Coupling. United States. https://doi.org/10.1021/acs.organomet.8b00449
Coombs, Jimmy, Perry, Dalton, Kwon, Doo-Hyun, Thomas, Christine M., and Ess, Daniel H. Thu . "Why Two Metals Are Better Than One for Heterodinuclear Cobalt–Zirconium-Catalyzed Kumada Coupling". United States. https://doi.org/10.1021/acs.organomet.8b00449. https://www.osti.gov/servlets/purl/1524783.
@article{osti_1524783,
title = {Why Two Metals Are Better Than One for Heterodinuclear Cobalt–Zirconium-Catalyzed Kumada Coupling},
author = {Coombs, Jimmy and Perry, Dalton and Kwon, Doo-Hyun and Thomas, Christine M. and Ess, Daniel H.},
abstractNote = {Heterodinuclear transition metal complexes with a direct metal–metal interaction offer the potential of unique reactivity compared with mononuclear catalysts. Heterodinuclear Co–Zr complexes with phosphinoamide ligands bridging Co and Zr metal centers are effective precatalysts for Kumada C–C bond coupling reactions between alkyl halides and alkyl Grignards. On the other hand, the analogous mononuclear Co tris(phosphinoamine) complex without Zr provides very inefficient catalysis. Here we describe density functional theory calculations that reveal the mechanistic and reactivity impact of the Co–Zr metal–metal interaction and phosphinoamide ligands on alkyl halide–alkyl Grignard Kumada coupling catalysis. The Co–Zr interaction enables two-electron reduction of the precatalyst to form an active catalyst, which then allows a low-energy electron-transfer alkyl halide oxidative addition mechanism. The Co–Zr interaction and the phosphinoamide ligands bridging the metal centers provide a dialkyl intermediate with a low-energy C–C bond forming reductive elimination route through a phosphine dissociation pathway, which is not viable for an analogous mononuclear Co complex.},
doi = {10.1021/acs.organomet.8b00449},
journal = {Organometallics},
number = 22,
volume = 37,
place = {United States},
year = {2018},
month = {11}
}

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