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...

Full description

Saved in:
Bibliographic Details
Published inAngewandte Chemie (International ed.) Vol. 50; no. 21; pp. 4966 - 4969
Main Authors Dietl, Nicolas, van der Linde, Christian, Schlangen, Maria, Beyer, Martin K., Schwarz, Helmut
Format Journal Article
LanguageEnglish
Published Weinheim WILEY-VCH Verlag 16.05.2011
WILEY‐VCH Verlag
Wiley Subscription Services, Inc
EditionInternational ed. in English
Subjects
CH activation
density functional calculations
gas-phase reactions
reaction mechanisms
two-state reactivity
Online AccessGet full text

Cover

More Information
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.
Bibliography:ark:/67375/WNG-W6WJVHZ5-C
Financial support by the Fonds der Chemischen Industrie and the Deutsche Forschungsgemeinschaft, in particular the Cluster of Excellence "Unifying Concepts in Catalysis" (coordinated by the Technische Universität Berlin and funded by the DFG) is acknowledged. We thank the Institut für Mathematik at the Technische Universität Berlin for computational resources and appreciate insightful discussions with Robert Berger, Max Holthausen, Chen Hui, Martin Lerch, Sason Shaik, and Xinhao Zhang.
Deutsche Forschungsgemeinschaft
ArticleID:ANIE201100606
Fonds der Chemischen Industrie
istex:BBBE63F69921C87850828E5696F270AC7EFB257F
Financial support by the Fonds der Chemischen Industrie and the Deutsche Forschungsgemeinschaft, in particular the Cluster of Excellence “Unifying Concepts in Catalysis” (coordinated by the Technische Universität Berlin and funded by the DFG) is acknowledged. We thank the Institut für Mathematik at the Technische Universität Berlin for computational resources and appreciate insightful discussions with Robert Berger, Max Holthausen, Chen Hui, Martin Lerch, Sason Shaik, and Xinhao Zhang.
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:1433-7851
1521-3773
DOI:10.1002/anie.201100606