On the role of the electronic structure of the heteronuclear oxide cluster [Ga2Mg2O5 ](.+) in the thermal activation of methane and ethane: an unusual doping effect

Angewandte Chemie
Jilai LiHelmut Schwarz

Abstract

The reactivity of the heteronuclear oxide cluster [Ga2 Mg2 O5 ](.+) , bearing an unpaired electron at a bridging oxygen atom (Ob (.-) ), towards methane and ethane has been studied using Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS). Hydrogen-atom transfer (HAT) from both methane and ethane to the cluster ion is identified experimentally. The reaction mechanisms of these reactions are elucidated by state-of-the-art quantum chemical calculations. The roles of spin density and charge distributions in HAT processes, as revealed by theory, not only deepen our mechanistic understanding of CH bond activation but also provide important guidance for the rational design of catalysts by pointing to the particular role of doping effects.

References

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Jan 11, 2011·Journal of Chemical Theory and Computation·Bun ChanLeo Radom

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Citations

Aug 16, 2016·Journal of the American Chemical Society·Jilai LiHelmut Schwarz
Sep 9, 2016·Journal of the American Chemical Society·Ya-Ke LiSheng-Gui He
Dec 13, 2016·Chemistry : a European Journal·Xiaoyan SunHelmut Schwarz
Oct 26, 2018·Proceedings of the National Academy of Sciences of the United States of America·Caiyun GengHelmut Schwarz
Jun 20, 2015·Angewandte Chemie·Helmut Schwarz
Jun 26, 2018·Journal of the American Chemical Society·Caiyun GengHelmut Schwarz
Mar 25, 2017·The Journal of Physical Chemistry. a·Yang WangJilai Li
Aug 13, 2015·The Journal of Physical Chemistry Letters·Hai-Fang LiSheng-Gui He

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