Effects of Porphyrin Composition and Axial Ligand on the Kinetics of Di-Olefin Epoxidation Catalyzed By Fe-Porphyrin Complexes

The effects of substituent and axial ligand on the kinetics of di-olefin epoxidation catalyzed by Fe-porphyrin complexes were investigated. We focused on the two bifurcating rate-determining steps, one of which leads to epoxidation. DFT calculations and microkinetic modeling were used to simulate the kinetics and successfully explained experimental results.