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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
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