DFT Insights into Suzuki–Miyaura Cross-Coupling: Mechanism, Metal Effects, and Computational Challenges

Key Points

• This research aims to elucidate the mechanisms behind the Suzuki-Miyaura reaction using density functional theory.
• Utilized density functional theory to analyze the mechanisms of transition metal-catalyzed reactions.
• Examined various transition metals to determine their effects on the Suzuki-Miyaura reaction.
• Addressed computational challenges associated with modeling these reactions.
• Identified distinct mechanistic pathways influenced by different transition metals.
• Revealed significant computational challenges in accurately modeling the Suzuki-Miyaura reaction.
• Provided insights that could optimize future experimental designs for cross-coupling reactions.