Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 22, Issue 21, Pages 7225-7228Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201600498
Keywords
cluster compounds; density functional calculations; gas-phase reactions; reaction mechanisms; transition metals
Categories
Funding
- Fonds der Chemischen Industrie
- Deutsche Forschungsgemeinschaft (UniCat)
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High-level electronic structure calculations, in combination with Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometric studies, permit the mechanism by which closed-shell, naked [TaO2](+) brings about C-H bond activation of methane to be revealed. These studies also help to understand why the lighter congeners of [MO2](+) (M=V, Nb) are unreactive under ambient conditions.
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