The development of robust, scalable, and safe catalytic processes is a cornerstone of the pharmaceutical industry. A thorough understanding of the catalytic reaction mechanism and factors that promote reactivity and enhance catalyst stability is critical for process optimization. However, the underlying mechanisms of transition metal catalyzed reactions are often complex and may involve multiple possible pathways.

This presentation will discuss the application of density functional theory (DFT) methods and other modern computational chemistry tools for the mechanistic elucidation of palladium-catalyzed cyanation reactions. This work highlights the synergistic relationship between computational modeling and experimental investigations to provide mechanistic insights for an efficient catalytic cyanation process.

Peng Liu

University of Pittsburgh

Appearances