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|標題:||Design, synthesis, application, and DFT investigation of Suzuki-Miyaura reactions of a dicobalt carbonyl-containing phosphine ligand||作者:||Chang, Y.C.
|關鍵字:||cross-coupling reactions;effective core potentials;palladium-catalyzed;amination;c-o bond;aryl chlorides;room-temperature;arylboronic;acids;molecular calculations;heck reactions;general-method||Project:||Organometallics||期刊/報告no：:||Organometallics, Volume 24, Issue 23, Page(s) 5686-5695.||摘要:||
The preparation and characterization of a novel dicobalt-containing monophosphine ligand, 4a, is presented. Palladium-catalyzed Suzuki-Miyuara reactions employing 4a/Pd(OAc)(2) were pursued. The optimized reaction conditions were found to start with 1 molar equiv of aryllialides, 1.5-fold of phenylbronic acid, 3-fold of KF in 1 mL of THF, and I mol % of 4a/Pd(OAc)2 as catalytic precursor. The P-31 NMR studies reveal moderate reductive capacity of 4a toward Pd(OAc)(2). The unique bonding mode of 4a toward Pd ensures that the ratio of 4a/Pd is equal to 1:1. Two plausible active species, I and [I-OAc](-), were proposed as the catalytically active species in the Suzuki-Miyaura cross-coupling reaction. The validity of this assumption was examined by P-31 NMR spectra and density functional theory (DFT) means. In addition, we have demonstrated theoretically that the dicobalt moiety of 4a acts as an effective auxiliary in stabilizing the Pd(0) center during catalytic reaction.
|Appears in Collections:||化學系所|
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