Abstract
The mechanism of the Ni-catalyzed reductive cross-coupling reaction of bromobenzene(R1) and methyl 4-bromobenzoate(R2) to form an unsymmetrical biaryl system has been theoretically investigated using density functional theory calculations. Our results showed that the Ni0-catalyzed process was favored over the NiI-catalyzed mechanism. The mechanism for the reaction of the Ni0catalyst initially attacking either R1or R2 was quite similar, where the energy barrier in the gas phase for the rate-limiting step was 70.50 or 49.66 kJ·mol-1, respectively. The mechanism in the favored Ni0-catalyzed reaction involved the following steps: first oxidative addition, reduction, second oxidative addition, reductive elimination, and catalyst regeneration. Our calculated results also indicated that no organometallic reagents were produced in the reaction cycle.
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