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Abstract Density functional theory (DFT) calculations were employed to study the reaction mechanisms of the synthesis of C-2 functionalized indole/quinoline catalyzed by TfOH/Pd(OAc) 2 . Our calculated results verify the… Click to show full abstract
Abstract Density functional theory (DFT) calculations were employed to study the reaction mechanisms of the synthesis of C-2 functionalized indole/quinoline catalyzed by TfOH/Pd(OAc) 2 . Our calculated results verify the experimental phenomena that the selectivity for this reaction is catalyst-controlled. The product is C-2 functionalized indole by employing the sole catalyst TfOH. While the product will become 4-phenylquinoline-2-carboxylate by adding another catalyst TfOH. The electronic effects contribute to the selectivity.
Journal Title: Journal of Organometallic Chemistry
Year Published: 2019
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