Differences and Commonalities in the Gas-Phase Reactions of Closed-Shell Metal Dioxide Clusters [MO2]+ (M=V, Nb, and Ta) with Methane

作者：Zhou, Shaodong; Li, Jilai; Schlangen, Maria; Schwarz, Helmut^*

来源：Chemistry - A European Journal, 2016, 22(21): 7225-7228.

DOI：10.1002/chem.201600498

• cluster compounds
• density functional calculations
• gas-phase reactions
• reaction mechanisms
• transition metals

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.

• 出版日期2016-5-17
• 单位吉林大学