期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 55, 期 25, 页码 7257-7260出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201601965
关键词
closed-shell cluster; double hydrogen-atom abstraction; gas-phase reactions; methane activation; quantum chemistry
资金
- Fonds der Chemischen Industrie
- Deutsche Forschungsgemeinschaft (UniCat)
Thermal reactions of the closed-shell metal-oxide cluster [TaO3](+) with methane were investigated by using FTICR mass spectrometry complemented by high-level quantum chemical calculations. While the generation of methanol and formaldehyde is somewhat expected, [TaO3](+) remarkably also has the ability to abstract two hydrogen atoms from methane with the elimination of CH2. Mechanistically, the generation of CH2O and CH3OH occurs on the singlet-ground-state surface, while for the liberation of (CH2)-C-3, a two-state reactivity scenario prevails.
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