Tools in ioChem-BD for Studying Chemical Reactivity: Nickel-Catalysed Borylation of C-F Bonds as a Case Study
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.