Diatomic [CuO]⁺ and Its Role in the Spin‐Selective Hydrogen‐ and Oxygen‐Atom Transfers in the Thermal Activation of Methane

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.