Investigating the Mukaiyama-Type Epoxidation Reaction of Alkenes with Cr(Iii) Salophen Catalysts: A Confrontation Between Experiments and Dft Calculations

This study aimed at the complete elucidation of the mechanism of the Mukaiyama-type alkene epoxidation reaction using the [(salophen)Cr III Cl] precatalyst, by combining spectroscopic (UV-visible and EPR) studies, catalytic reactivity and quantum chemical modeling. These studies performed in parallel allowed us to propose a detailed reaction scheme, in which two consecutive active species incorporating both {salophen(Cr V = O)} moieties were formed in situ , resulting in two distinct catalytic regimes.