Recent advances in computational studies on Cu-catalyzed aerobic reactions: cooperation of copper catalysts and dioxygen

O2, one of the ideal oxidants, suffers from low solubility, low oxidizability, low selectivity and a triplet ground state when applied in organic synthesis. Biomimetic copper catalysis has been demonstrated to be a powerful method for activating and transforming O2 to conduct aerobic reactions for a long time. On the other hand, the structures of Cu-O2 complexes are complex with diverse downstream reactions, whereas active copper intermediates were rarely identified by experimental methods, making the mechanisms of many Cu-catalyzed aerobic reactions far from clear. In this context, computational studies emerged as an effective alternative to mechanistic studies on Cu-catalyzed aerobic reactions. This review introduces the relevant computational studies since 2012, focusing on showing the cooperation of copper catalysts and O2 in dehydrogenation, oxygenation and coupling reactions. This review summarizes the advances in computational studies on Cu-catalyzed aerobic reactions and focuses on the cooperation mechanisms of copper complexes and dioxygen.

Automated summary

This review introduces the advances in computational studies on Cu-catalyzed aerobic reactions, focusing on the cooperation mechanisms of copper catalysts and O2 in dehydrogenation, oxygenation, and coupling reactions.