Abstract
A study has been conducted in the silver-catalyzed intramolecular aminofluorination of activated allene with density functional theory (DFT). It contributes to the proposal that the catalytic cycle mainly contains two stages: (1) cyclization to afford a key binuclear Ag(I)–Ag(I) intermediate IM-Ag containing C–Ag(I) bond and (2) conversion of C–Ag(I) into C–F bond by N-fluorobenzenesulfonmide (NFSI). DFT studies suggest that the key C–F bond-forming reaction occurs via a novel disilver-assisted metathesis process, and this step is the rate-determining step in the whole reaction.
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