4.7 Article

The crucial role of a Ni(I) intermediate in Ni-catalyzed carboxylation of aryl chloride with CO2: a theoretical study

Journal

CHEMICAL COMMUNICATIONS
Volume 49, Issue 91, Pages 10715-10717

Publisher

ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cc45836a

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Funding

  1. MEXT of Japan [22000009]
  2. computer centre of the Institute for Molecular Science (IMS, Okazaki, Japan) [22000009]
  3. Grants-in-Aid for Scientific Research [24106722] Funding Source: KAKEN

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In Ni(0)-catalyzed carboxylation reaction of aryl chloride with CO2, the formation of a Ni(I) species is crucial, because the CO2 insertion into the Ni(I)-Ph bond easily occurs but that into the Ni(II)-Ph bond cannot. This is a key point of this successful carboxylation reaction.

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