Structural Insights into Active Catalyst Structures and Oxidative Addition to (Biaryl)phosphine−Palladium Complexes via Density Functional Theory and Experimental Studies

摘要: We present results on the structure of monoligated active catalysts based upon 2-dicyclohexylphosphino-2‘,6‘-dimethoxybiphenyl (SPhos, 1) and 2-dicyclohexylphosphino-2‘,4‘,6‘-triisopropylbiphenyl (XPhos, 2) with Pd(0). Additionally, reaction SPhos·Pd chlorobenzene has been explored via all-atom density functional theory (DFT) these are supported by NMR studies. The same reaction, but a catalyst larger ligand, XPhos·Pd, is also analyzed. Finally, it determined that inclusion entire ligand in types calculations importance for obtaining accurate significant results.