Chinese Journal of Organic Chemistry >
Research Progress on Density Functional Theory Study of Palladium-Catalyzed C—H Functionalization to Form C—X (X=O, N, F, I, …) Bonds
Received date: 2021-10-19
Revised date: 2021-12-12
Online published: 2022-01-11
Supported by
National Natural Science Foundation of China(21763033); Top Young Talents of Yunnan Ten Thousand People Plan
Transition metal-catalyzed C—H functionalization is an effective method for constructing C—X (X=O, N, F, I, …) bonds, which plays a crucial role not only in traditional organic synthesis, pesticides and medicine areas, but also in generating skeletons of biologically active natural products containing C—X heterocycles. Due to its high reaction efficiency, good atomic economy and environmental friendliness, palladium-catalyzed C—H functionalization has been demonstrated as one of the focus topics in the field of transition metal-catalyzed construction of C—X bonds for decades. Based on previous experimental results, density functional theory (DFT) has been employed to study the palladium-catalyzed C—H functionalization for constructing C—X bonds in detail, for obtaining more information about reaction process, such as microscopic reaction mechanism and selectivity regulation principles, and thus inspire new ideas for improving the selectivity and reactivity of palladium-catalyzed C—H functionalization in constructing C—X bonds. Herein, the latest density functional theory research results on palladium-catalyzed C—H functionalization in constructing C—X (X=O, N, F, I, …) bonds are summarized, with emphasis on the corresponding computational results about microcosmic reaction mechanism and selectivity controlling. The present issues and prospects of future development in this field are also summarized and forecasted in the end.
Yubing Shi , Wenji Bai , Weihua Mu , Jiangping Li , Jiawei Yu , Bing Lian . Research Progress on Density Functional Theory Study of Palladium-Catalyzed C—H Functionalization to Form C—X (X=O, N, F, I, …) Bonds[J]. Chinese Journal of Organic Chemistry, 2022 , 42(5) : 1346 -1374 . DOI: 10.6023/cjoc202110027
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