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