Differences and Commonalities in the Gas‐Phase Reactions of Closed‐Shell Metal Dioxide Clusters [MO2]+ (M=V, Nb, and Ta) with Methane. Issue 21 (9th April 2016)

• Record Type: Journal Article
• Authors: Zhou, Shaodong; Li, Jilai; Schlangen, Maria; Schwarz, Helmut
• Is Part Of: Chemistry. Volume 22:Issue 21(2016)
• Page Start: 7225
• Page End: 7228
• Publication Date: 2016-04-09
• Subjects: cluster compounds -- density functional calculations -- gas-phase reactions -- reaction mechanisms -- transition metals; Chemistry -- Periodicals; 540
• DOI: 10.1002/chem.201600498
• Languages: English
• ISSNs: 0947-6539

Abstract

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. Abstract : Turn up the heat ! High‐level electronic structure calculations, in combination with Fourier transform ion cyclotron resonance mass spectrometric studies, reveal the mechanism of thermal activation of CH4 by the closed‐shell metal oxide cluster [TaO2 ] + (see figure).