According to the experimental reports, the reaction provided 80% of the product within 12 hours. \cite{Liu_2015} This is thus the target that we aimed our mechanism would fulfil. In Figure \ref{562238} we present the result of solving the system of kinetic equations described above in Figure \ref{318469}, so concentration versus time profiles for all the species under the nine kinetic equations regime. By analysing this data, the total time required to reach 80% conversion is as short as 8000 seconds. This result is by far to be close to the reaction time reported experimentally. This raises issues about the accuracy of our calculations, or about the simplicity of the nine-steps mechanism kinetic model.
Actually, there is a bunch of elemental reactions that involve species participating in the most favourable mechanism and that they were not included in the kinetic model. At least 21 additional reactions, as collected in Figure \ref{752929}, might play a role. Just by adding reactions labelled 11, 12 and 14 to the kinetic model, this is those involving bis-phosphine/mono-phosphine equilibria, the computed 80% conversion time increased from 8000s (2.2 h) till 64000s (17.8 h), much closer to the experimental value. That could be explained since the first cis/trans isomerization barrier is higher in the bis-phosphine complex than in the mono-phosphine because the bis-phosphine compounds are more stable than the mono-phosphine species. Additionally, since phosphine is in high concentration, in excess actually, favours the formation of bis-phosphine compounds, and consequently, the reaction becomes slower because dephosphination
has a high barrier to go from stable to a less stable species.