The reaction mechanism of Pd 2+ -catalyzed regioselective C-H alkylation of indole with MesICH 2 CF OTf has been investigated by the density functional theory calculations. The reaction mechanism mainly contains four steps C-H activation, oxidative addition, reductive elimination and ligands substitution.From our calculations, we nd that the C-H activation step was realized by the acetate anion ( -OAc) assisted CMD process and the transition state of C-H activation process is a square planar con guration. Moreover, the calculation results suggest that the regioselectivity of C-H bond alkylation of indole with MesICH 2 CF 3 OTf can be ascribed to the different stability of the CMD transition states in C-H activation step and different acidities of C-H bonds.
The reaction mechanism of Pd2+-catalyzed regioselective C–H alkylation of indole with MesICH2CF3OTf has been investigated by the density functional theory calculations. The reaction mechanism mainly contains four steps:C-H activation, oxidative addition, reductive elimination and ligands substitution. From our calculations, we find that the C-H activation step was realized by the acetate anion (-OAc) assisted CMD process and the transition state of C-H activation process is a square planar configuration. Moreover, the calculation results suggest that the regioselectivity of C-H bond alkylation of indole with MesICH2CF3OTf can be ascribed to the different stability of the CMD transition states in C-H activation step and different acidities of C-H bonds.
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