Computationally Designed Zirconium Organometallic Catalyst for Direct Epoxidation of Alkenes without Allylic H Atoms: Aromatic Linkage Eliminates Formation of Inert Octahedral Complexes

Bo Yang, Thomas A. Manz

We used density functional theory to computationally design a Zr organometallic catalyst for selectively oxidizing substrates using molecular oxygen as oxidant without coreductant.…