Convenient and efficient Suzuki-Miyaura cross-coupling reactions catalyzed by palladium complexes containing N,N,O-tridentate ligands

The experimental and DFT studies on the Suzuki reaction catalyzed by palladium complexes with N,N,O-tridentate ligands revealed that the catalytic performance may differ greatly upon a small variation in the structure of the ligand. Comparison of the optimized geometries of the presumed reaction intermediates, TS4a and TS4b, showed that a bulkier group, tBu, in TS4b exerts a greater steric effect on the nearby phenoxide moiety than a smaller -OMe group does in TS4a.