Mechanistic insight into the formation of cinnamates in phosphine-free Heck reactions

Abstract

A mechanistic study of the formation of cinnamates in phosphine-free Heck reactions was performed. Pathways for migratory insertion, β-hydride elimination, and catalyst recovery were elucidated using density functional theory (DFT) methods. It was shown that catalyst recovery is the rate-determining step of the overall Heck catalytic cycle. © Springer-Verlag 2012.