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Keywords:

  • C[BOND]H activation;
  • density functional calculations;
  • gas-phase reactions;
  • reaction mechanisms;
  • two-state reactivity
Thumbnail image of graphical abstract

The final piece in an intriguing puzzle: More than ten years after its theoretical prediction to serve as a powerful converter of methane to methanol, the bare [CuO]+ cation has been successfully generated in the gas phase. A combination of mass spectrometry and DFT calculations revealed the crucial role of two-state reactivity and oxygen-centered radicals in the selectivity in the oxidation of methane.