Journal of Molecular Catalysis A-Chemical, Vol.424, 145-152, 2016
Evidence for isomerizing hydroformylation of butadiene. A combined experimental and computational study
The (DIOP)rhodium-catalyzed hydroformylation of butadiene has been shown to give among the highest selectivities for formation of adipaldehyde, which-is useful for the synthesis of nylon. Herein, isomerizing hydroformylation is shown to be a mechanism that is partially responsible for this selectivity and density functional theory studies are used to reveal the detailed pathway for the requisite alkene isomerization. (C) 2016 Elsevier B.V. All rights reserved.