Mechanistic Elucidation of Catalyst Synergy and Stereochemical Origins in Ni/NHC Cooperative Umpolung Propargylic Substitution of Enals

Key Points

• The aim is to uncover the reaction mechanism and stereochemical origins in nickel/N-heterocyclic carbene cooperative umpolung propargylic substitution.
• Conducted a comprehensive density functional theory (DFT) study
• Analyzed reaction pathways
• Examined interactions between nickel and NHC
• Identified key steps in the reaction mechanism
• Revealed stereochemical implications of catalyst synergy
• Provided insights into how nickel and NHC cooperate in catalysis