Palladium nanocrystals stabilized by cucurbit[6]uril as efficient heterogeneous catalyst for direct C–H functionalization of polyfluoroarenes

• We synthesized a stable Pd nanocatalyst featuring abundant surface defects.
• The surface defects of the Pd nanocatalyst were preserved after catalysis.
• Good catalytic activity and recyclability can be achieved by low metal loading.
• The catalytic procedure is insensitive to air and moisture.
• A heterogeneous catalytic mechanism has been proposed according to experiments.

Palladium nanocrystals (Pd NCs) featuring abundant surface defects are successfully synthesized by using cucurbit[6]uril as a stabilizer. Employing the as-prepared Pd NCs as catalyst, an efficient approach to the direct C–H functionalization of electron-deficient polyfluoroarenes has been developed. The stable Pd NCs catalyst exhibits excellent catalytic activity and good recyclability with significantly low catalyst loading. The catalytic procedure is insensitive to air and moisture and can be manipulated under ambient environment with operational ease. Mechanistic experiments have provided credible data to support a heterogeneous catalytic mechanism of the present system.

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