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This review reports a series of mechanistic studies on Pd-catalyzed C-C cross-coupling reactions via density functional theory(DFT) calculations.A brief introduction of fundamental steps involved in these reactions is given,including oxidative addition,transmetallation and reductive elimination.We aim to provide an important review of recent progress on theoretical studies of palladium-catalyzed carbon-carbon cross-coupling reactions,including the C-C bond formation via C-H bond activation,decarboxylation,Pd(Ⅱ)/Pd(Ⅳ) catalytic cycle and double palladiums catalysis.
This review reports a series of mechanistic studies on Pd-catalyzed CC cross-coupling reactions via density functional theory (DFT) calculations. A brief introduction of fundamental steps involved in these reactions is given, including oxidative addition, transmetallation and reductive elimination. to provide an important review of recent progress on theoretical studies of palladium-catalyzed carbon-carbon cross-coupling reactions, including the CC bond formation via CH bond activation, decarboxylation, Pd (II) / Pd (IV) catalytic cycle and double palladium catalysis .