Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 19, Issue 9, Pages 3017-3028Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201203050
Keywords
CH activation; cluster compounds; density functional calculations; gas-phase reactions; reaction mechanisms
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Funding
- Fonds der Chemischen Industrie
- Deutsche Forschungsgemeinschaft (DFG)
- Shenzhen Peacock Program
- National Science Foundation of China [21232001]
- Alexander von Humboldt Stiftung
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The reactivities of the adamantane-like heteronuclear vanadium-phosphorus oxygen cluster ions [VxP4xO10].+ (x=0, 24) towards hydrocarbons strongly depend on the V/P ratio of the clusters. Possible mechanisms for the gas-phase reactions of these heteronuclear cations with ethene and ethane have been elucidated by means of DFT-based calculations; homolytic CH bond activation constitutes the initial step, and for all systems the PO. unit of the clusters serves as the reactive site. More complex oxidation processes, such as oxygen-atom transfer to, or oxidative dehydrogenation of the hydrocarbons require the presence of a vanadium atom to provide the electronic prerequisites which are necessary to bring about the 2e reduction of the cationic clusters.
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