As a first try, we considered all the elemental reaction steps of the most favourable mechanism, this is the nine reactions depicted in Figure \ref{318469}. This includes nine transformations:
- The initial form of the catalyst Ni(COD)2 evolves to Ni(PR3)2, the catalytically competent species.
- Oxidative Addition, where the catalyst reacts with the aryl fluorine.
- Dephosphination
- Isomerization of the mono-phosphine complex.
- Sodium phenolate activates the diboron compound forming an adduct.
- Formation of a supramolecular complex between the diboron adduct and the trans monophosphine complex.
- Transmetalation, where a boron takes the place of the fluorine ligand.
- In this step we obtain the first product, with a tetrahedral boron, and the second monophosphine intermediate.
- Reductive elimination step, where the desired product is obtained and the catalyst recovered.
Taking into account the same initial concentrations for reactants and catalyst used in the experiments, that were: Aryl fluoride [A]=0.25mol·dm-3, Phosphine [Z]=0.05mol·dm-3, Ni(COD)2 [Y]= 0.0125mol·dm-3, diboron [C]= 0.75mol·dm-3, base [D]: 0.75mol·dm-3 , the system of kinetic equations was solved and the concentration vs time profile obtained plotted and included in Figure \ref{562238} as a python notebook.