On the ligand-free palladium cluster catalysed Suzuki–Miyaura reaction

• DOI: 10.1039/d0cp04286b
• Publication Date: 2020-10-12T11:45:07Z
• Authors: K. S. S. V. Prasa...; Parag A. Deshpande
• Keywords: 01 natural sciences; 0104 chemical sciences

C-C cross coupling reactions have been widely used for developing synthesis protocols pharmaceuticals and agricultural products in the past few decades. Of all reported reactions, Suzuki-Miyaura reaction is preferred because of its mild conditions, commercial availability associated reagents ease removal boron containing by-products. Recently, Corma co-workers [Leyva-Perez et al., Angew. Chem., 2013, 125, 11768] water-stabilized three- four-atom Pd clusters as highly active catalytic species reactions. The present work focuses on detailed mechanistic insights into with Pd3 Pd4 utilizing density functional theory calculations. role base was analysed this study, which found to lower activation barriers transmetalation over both Pd4. Free energy landscapes bromobenzene phenylboronic acid were developed. highest free 34.7 30.4 kcal mol-1 observed oxidative addition Pd4, respectively, indicating rate limiting step. Detailed energetics conclusively proved nature small-atom catalyzing reaction.