过渡金属参与C―H键切断模式的理论研究进展

单春晖,白若鹏,蓝宇

Theoretical Advances of Transition Metals Mediated C―H Bonds Cleavage

Chunhui SHAN,Ruopeng BAI,Yu LAN

图13 α-氢消除模式的C―H键活化的活化能 (a) The reductive elimination from cobalt(III) dimethyl complex (computational method: DFT with the B3LYP functional in benzene solvent); (b) Ir(III)-catalyzed reaction of 2-(dimethylamino)pyridine (computational method: DFT with the B3PW91 functional in dichloroethane solvent). The bond lengths are in angstrom.

Fig 13 Activation free energies of α-hydride elimination-type C―H bond cleavage.