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

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...

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Bibliographic Details
Published in:Angewandte Chemie International Edition 2011-05, Vol.50 (21), p.4966-4969
Main Authors: Dietl, Nicolas, van der Linde, Christian, Schlangen, Maria, Beyer, Martin K., Schwarz, Helmut
Format: Article
Language:English
Subjects:
CH activation
density functional calculations
gas-phase reactions
reaction mechanisms
two-state reactivity
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Summary: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.
ISSN:1433-7851
1521-3773
DOI:10.1002/anie.201100606