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

Autor:	Stephen L. Buchwald, and Mark R. Biscoe, Timothy E. Barder
Rok vydání:	2007
Předmět:	Ligand Organic Chemistry chemistry.chemical_element Oxidative addition Catalysis Inorganic Chemistry chemistry.chemical_compound SPhos chemistry Computational chemistry XPhos Density functional theory Physical and Theoretical Chemistry Phosphine Palladium
Zdroj:	Organometallics. 26:2183-2192
ISSN:	1520-6041 0276-7333
Popis:	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, the reaction of SPhos·Pd with chlorobenzene has been explored via all-atom density functional theory (DFT) and these results are supported by NMR studies. The same reaction, but with a catalyst based on a larger ligand, XPhos·Pd, is also analyzed. Finally, it has been determined that inclusion of the entire ligand structure in these types of calculations is of importance for obtaining accurate and significant results.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::e745bce323237b1d9937bb0189cf0557 https://doi.org/10.1021/om0701017 Zobrazit plný text záznamu