Computational Study on Cs2CO3-Assisted Palladium-Catalyzed X-H ( X = C, O, N, B) Functionalization Reactions

Palladium-catalyzed X-H ( X = C, O, N, B) functionalization reaction is an important organic synthesis strategy, which can build C-C and C-X (X=O, N, B) bonds in an atomically economical way by employing small molecules such as aryl halides, alkenes or alkynes as substrates. Due to its high yield, good reactivity and wide substrate compatibility, Cs2CO3-assisted palladium-catalyzed X-H ( X = C, O, N, B) functionalization reaction has become one of the hot spots in the field of organic synthesis in recent years, and has played a crucial role in constructing C-C and C-X bonds in polycyclic natural product skeletons. Based on previous experimental results, density functional theory (DFT) has been employed to study the Cs2CO3-assisted palladium-catalyzed X-H ( X = C ,O ,N,B ) functionalization reaction in detail, so as to help people understand the essence of this type of reaction at microscopic level, and provide inspiration for designing new experimental synthetic routes. Herein, the latest density functional theory research results on Cs2CO3-assisted palladium -catalyzed X-H ( X= C,O ,N ,B ) functionalization reactions have been summarized, with corresponding computational results about microcosmic reaction mechanism and role of Cs2CO3 additive emphasized. The present issues and prospects of future development in this field are also summarized and forecast in the end.