The synthesis of pyrrole from C4-olefinated isoxazole catalyzed by
ruthenium: a DFT study
Abstract
The mechanisms of ruthenium-catalyzed synthesis of pyrrole from
C4-olefinated isoxazole were investigated by employing the density
functional theory (DFT) calculations. Three main steps are included in
this reaction: N−O cleavage, 1,5-cyclization, and H-transfer steps. The
H-transfer is calculated to be the rate-determining step. The role of
Cu(OAc)2 employed in this reaction is to supply HOAc molecule to
facilitate the H-transfer step.