Ruthenium-catalyzed deoxygenative hydroboration of carboxylic acids: a DFT mechanistic study

Abstract

A density functional theory (DFT) study has been performed to investigate the mechanism of ruthenium-catalyzed deoxygenative hydroboration of carboxylic acid. The reduction of the carbonyl motif is suggested to proceed via an intramolecular 1,3-hydride shift mechanism. The second HBpin coordination intermediate with the Ru center could facilitate the pinBOBpin reductive elimination and the PhCH₂OBpin reductive elimination step. The energy span for the reaction is 25.2 kcal mol⁻¹.