Affiliation:
1. Hefei National Laboratory for Physical Sciences at the Microscale CAS Key Laboratory of Urban Pollutant Conversion Anhui Province Key Laboratory of Biomass Clean Energy iChEM University of Science and Technology of China Institute of Energy Hefei Comprehensive National Science Center Hefei 230026 P. R. China
2. Department of Chemistry Center for Atomic Engineering of Advanced Materials Anhui Provence Key Laboratory of Chemistry for Inorganic/Organic Hybrid Functionalized Materials Anhui University Hefei 230601 P. R. China
Abstract
AbstractIn 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.
Funder
National Natural Science Foundation of China
Subject
Inorganic Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Catalysis