Results and Discussion
The optimal geometries and relative energies of all possible intermediates and transition states (TS) were evaluated by means of DFT based methods. These energies were used for constructing the reaction energy map with all different possible reaction pathways. These results were used to carry out a kinetic study, in which we treated the different possible mechanisms separately in order to observe their kinetic significance.
Density Functional Theory Study of the reaction
As mentioned before, the borylation reaction via C-F bond cleavage was firstly described as following a classical cross-coupling mechanism. The cross-coupling mechanism consists in the exchange of two fragments (X and Y in Figure 2) between two different reactants (R-X and R’-Y) assisted by a metal complex ML2 as catalyst. Figure 2 shows the scheme of the classical cross-coupling reaction mechanism that comprises three main steps. These steps are: oxidative addition, transmetalation and reductive elimination.