期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 19, 期 21, 页码 6662-6669出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201204157
关键词
CH activation; computational chemistry; gas-phase reactions; hydrogen-atom transfer; reaction mechanisms
资金
- Fonds der Chemischen Industrie
- Italian Government
- Deutsche Forschungsgemeinschaft (DFG)
The reactivity of the two diatomic congeneric systems [CO].+ and [SiO].+ towards methane has been investigated by means of mass spectrometry and quantum-chemical calculations. While [CO].+ gives rise to three different reaction channels, [SiO].+ reacts only by hydrogen-atom transfer (HAT) from methane under thermal conditions. A theoretical analysis of the respective HAT processes reveals two distinctly different mechanistic pathways for [CO].+ and [SiO].+, and a comparison to the higher metal oxides of Group 14 emphasizes the particular role of carbon as a second-row p element.
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