This manuscript reports a DFT based study on the reaction mechanism of the borylation reaction of aryl fluoride assisted by a nickel catalyst and a base, and the kinetic modelling of such process. The presence of the base modifies the classical cross-coupling reaction mechanism, by activating the diboron and promoting a boryl transfer reaction. Off-cycle reactions, such as some bis-phosphine/mono-phosphine equilibria showed large effects on the overall kinetics. Data publicly available within the ioChem-BD databases is integrated straightforwardly into the manuscript. We also show how the ioChem-BD Reaction Energy Profile Reports tool can be used for daily work and for accelerating catalyst discovery studies.
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