Abstract
A systematic study has been given to the Ag(I)-catalyzed decarboxylative fluorination of the carboxylic acid with Selectfluor using density functional theory (DFT). It is proposed that the catalytic cycle consists of five steps, namely the formation of the H2O-ligated Ag-carboxylate, oxidation, homolytic cleavage of the O–Ag(II) bond, decarboxylation (loss of CO2) and fluorine abstraction. It is the formation of the H2O-ligated Ag-carboxylate rather than that of Ag(II)–F or Ag(III)–F intermediate that initiates the fluorodecarboxylation. As for the rate-determining step, there exist two possibilities: (i) the formation of the H2O-ligated Ag-carboxylate and its oxidation by Selectfluor; (ii) decarboxylation (loss of CO2), and which one is dominant depends on the structure of the substrate.
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