The introduction of hydrogen modifies the energy barriers of these reactions, albeit in different directions. For metallacycloheptane, the energies required for possible reactions are generally raised upon addition of hydrogen. The energy required for the agostic 3,7-H shift seems to be reduced from 13.1 kcal/mol to 9.8 kcal/mol, but a conformation change of 6.1 kcal/mol is required, making the overall energy barrier higher than that without hydrogen. It is difficult to determine exactly which pathway is applied to produce 1-hexene without hydrogen, as the energy requirements of the two pathways are similar, but it is clear that β -agostic 3,7-H shift becomes more favorable among the three possible reaction pathways in the presence of hydrogen. For metallacyclononane, the formation of 1-octene via β -agostic hydrogen shift becomes much more favorable as the energy barrier is greatly reduced from 15.8 kcal/mol to 10.7 kcal/mol with the introduction of hydrogen, but the formation of metallacyclononane itself becomes more difficult as the energy required for the ring expansion of metallacycloheptane rises from 17.4 kcal/mol to 20.0 kcal/mol, making hydrogen’s full significance to the reaction hard to ascertain.Thus, we turned to explore how hydrogen might affect the formation of the active center on the catalyst in hopes of finding a more conclusive influence.