Abstract
The reaction mechanism for the palladium and amine cocatalyzed carbocyclization of aldehydes with alkynes has been investigated by means of density functional theory calculations and experiments. The Pd/amine cocatalyzed transformation is a carbocyclization of in situ generated enaminynes where the C–C bond-forming step is most likely promoted by a Pd(II) species. Notably, the latent Pd(0)/Pd(II) catalytic redox cycle of this metal/organo cooperative catalytic reaction can be merged with catalytic direct aerobic alcohol oxidation (Pd oxidase catalysis).
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