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...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.展开更多
基金supported by the National Natural Science Foundation of China(21203166,21473157)the Natural Science Foundation of Zhejiang Province(LY16B030001)the Food Science and Engineering the Most Important Discipline of Zhejiang Province (JYTsp2014111)
文摘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.
