期刊
CHEMCATCHEM
卷 -, 期 -, 页码 -出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cctc.202300589
关键词
DFT; C-O bond activation; alcohols; transition metal catalysis; mechanistic study
In recent decades, density functional theory (DFT) calculations have been extensively used to investigate the mechanisms of transition metal-catalyzed C-O activation reactions. These studies provide valuable insights into the structure-reactivity/selectivity correlations through theoretical simulations and energy profile analysis. Alcohols, derived from biomass and affordable, have been extensively studied in organic synthesis. This review provides a brief overview of DFT studies conducted since 2017 on C-OH bond activation of alcohols catalyzed by transition metals, covering four main categories: free radical cleavage, metal insertion, nucleophilic attack, and β-OH elimination. Promising strategies and future research directions in this field are also discussed.
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据