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

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 & beta;-OH elimination. We will also cover some promising strategies and give a perspective regarding future research directions in this field.