Unraveling the Mechanism of Pd-Catalyzed Hydrocyanation of Methylenecyclopropane or Cyclopropene with Me₂C(OH)CN: A DFT Study

Key Points

• This research aims to clarify the mechanism of the Pd-catalyzed hydrocyanation reaction involving methylenecyclopropane and cyclopropene.
• Utilized density functional theory (DFT) calculations to model the reaction mechanism.
• Examined the reactivities of methylenecyclopropane and cyclopropene in the hydrocyanation process.
• Analyzed the formation of reaction intermediates during the catalytic cycle.
• Identified key reaction intermediates that play a significant role in the mechanism.
• Proposed a detailed pathway for the Pd-catalyzed hydrocyanation reaction.
• Revealed the unique reactivity patterns of methylenecyclopropane compared to cyclopropene.