While the kinetic properties of these complexes (e.g., transition state structures, barrier heights) would need to be determined in order to fully characterize catalytic cycles, there are a number of thermodynamic considerations to address beforehand, namely the dependence of reaction favorability and intermediate stability on the chosen ligand framework. To thoroughly address these topics, we have focused here on the energetics of the intermediate species and leave investigating the kinetics to a future study. This paper is organized as follows. Section 2 lays out the parameters used in our electronic structure calculations and our method of computing relative reaction energies. In Section 3, we use increasingly simplified model complexes to investigate how various molecular features influence the favorability of each step in the catalytic cycle. A discussion of how these results can be applied to rational catalyst design is presented in Section 4, while Section 5 contains concluding remarks.