Recent DFT Calculations on the Mechanism of Transition‐Metal‐Catalyzed C−O Activation of Alcohols

Abstract In recent decades, density functional theory (DFT) calculations have been extensively employed to investigate the mechanism of transition metal‐catalyzed C−O activation reactions. These studies provide valuable insights into the structure‐reactivity/selectivity correlations via theoretical simulations and energy profile analysis. Alcohols, a category of molecules that are readily available from biomass and are low cost, represent one of the most extensively studied compounds in organic synthesis. In this review, we provide a brief overview of the DFT studies conducted since 2017 on the C−OH bond activation of alcohols catalyzed by transition metals. Specifically, the activation can be mainly divided into four categories: free radical cleavage, metal insertion, nucleophilic attack, and β‐OH elimination. We will also cover some promising strategies and give a perspective regarding future research directions in this field.