The mechanisms and regioselectivities of the Ir-porphyrin-catalyzed C–H insertion reaction of quinoid carbene(QC)were investigated by density functional theory(DFT)calculations.The competing catalytic cycles were ide...The mechanisms and regioselectivities of the Ir-porphyrin-catalyzed C–H insertion reaction of quinoid carbene(QC)were investigated by density functional theory(DFT)calculations.The competing catalytic cycles were identified as the hydrogen-atom abstraction by quinoid oxygen(HAA-O)and hydrogen-atom abstraction by carbene carbon(HAA-C)catalytic cycles.展开更多
基金Financial support by the National Natural Science Foundation of China(21978272,21808204)the Fundamental Research Funds for the Provincial Universities of Zhejiang(RF-B2020006)the Province-Ministry Co-Construct State Key Laboratory of Green Chemistry-Synthesis Technology at Zhejiang University of Technology is gratefully acknowledged.
文摘The mechanisms and regioselectivities of the Ir-porphyrin-catalyzed C–H insertion reaction of quinoid carbene(QC)were investigated by density functional theory(DFT)calculations.The competing catalytic cycles were identified as the hydrogen-atom abstraction by quinoid oxygen(HAA-O)and hydrogen-atom abstraction by carbene carbon(HAA-C)catalytic cycles.
