Catalytic role of the enol ether intermediate in the intramolecular Stetter reaction: a computational perspective

The intramolecular Stetter reaction catalyzed by a carbene is investigated by density functional theory (DFT) calculations and kinetic simulations. Catalyst 1 first reacts with aldehyde 2 to give the primary adduct (PA). The PA undergoes the intramolecular oxa-Michael reaction to irreversibly genera...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2024-04, Vol.26 (15), p.11833-11853
Hauptverfasser:	Huang, Gou-Tao, Yu, Jen-Shiang K
Format:	Artikel
Sprache:	eng
Schlagworte:	Aldehydes Carbenes Carbon Catalysts Density functional theory Deuterons Expulsion Irreversible processes Isotope effect Mathematical analysis Michael reaction Substrates
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