Abstract
A theoretical study on the mechanism of conversion of 3-bromo-4-methylbenzonitrile into 4-methyl-3-phenylbenzo-nitrile in the course of the Suzuki–Miyaura and Hiyama−Denmark cross-coupling reactions has been performed at Cam-B3LYP-D3 level of theory. With the use of Pd–NHC type complex as the catalyst, the Hiyama−Denmark cross-coupling is best suited for this process from both thermodynamic and kinetic aspects.
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