How does Lewis acid affect the reactivity of mononuclear high-valent chromium–oxo species? A theoretical study

Density functional theory calculations were performed to study the Lewis acid (Sc³⁺) effects on the reactivity of ultrahigh-valent chromium-oxo species toward both C-H bond activation and sulfoxidation reactions. Calculations confirm that the oxidizing power of chromium-oxo species is enhanced by binding Sc³⁺ ion. In sulfoxidation reactions, especially, binding Sc³⁺ ion enhances the redox potential of the chromium-oxo species, whereby the activation barrier is decreased dramatically. The details of the reactions obtained by theory are disclosed in this work.