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

Abstract

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.