Differences and Commonalities in the Gas‐Phase Reactions of Closed‐Shell Metal Dioxide Clusters [MO2]+ (M=V,Nb, and Ta) with Methane |
| |
| Authors: | Dr. Shaodong Zhou Dr. Jilai Li Dr. Maria Schlangen Prof. Dr. Helmut Schwarz |
| |
| Affiliation: | 1. Institut für Chemie, Technische Universit?t Berlin, Berlin, Germany;2. Institute of Theoretical Chemistry, Jilin University, Changchun, P.R. China |
| |
| Abstract: | 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. |
| |
| Keywords: | cluster compounds density functional calculations gas-phase reactions reaction mechanisms transition metals |
|
|
