C-C cross coupling reactions have been widely used for developing synthesis protocols for pharmaceuticals and agricultural products in the past few decade. Of all the reported C-C cross coupling reactions, Suzuki-Miyaura coupling is preferred because of its mild reaction conditions, commercial availability of boronic acids and ease of removal of boron containing by-products. Recently, Corma and co-workers reported water stabilized three and four atom palladium clusters as highly active catalytic species for C-C coupling reactions. The present work focuses on developing detailed mechanistic insights into Suzuki-Miyaura coupling reaction with Pd3 and Pd4 as catalysts. Density funtional theory was used for structural optimization of all intermediates and transition states during Suzuki-Miyaura reactions. The free energy barriers for oxidative addition, transmetalation, and reductive elimination steps were calculated.

DFT studies on palladium catalyzed Suzuki-Miyaura reaction

2019 Spring National Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.