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Energetics and Mechanism of Dinitrogen Cleavage at a Mononuclear Surface Tantalum Center: A New Way of Dinitrogen Reduction^†

Jun Li

School of Chemistry and Chemical Engineering, Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of Ministry of Education, Nanjing University, Jiangsu 210093 (P.R. China), Fax: (+86) 25-8368-6553

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Shuhua Li Prof. Dr.,

Shuhua Li Prof. Dr.

[email protected]

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Jun Li,

Jun Li

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Shuhua Li Prof. Dr.,

Shuhua Li Prof. Dr.

[email protected]

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First published: 29 September 2008

https://doi.org/10.1002/ange.200801668

Citations: 9

^†

We gratefully acknowledge financial support by the National Basic Research Program (Grant No. 2004CB719901), the National Natural Science Foundation of China (Grant No. 20625309), and the Chinese Ministry of Education (Grant No. NCET-04-0450).

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Graphical Abstract

Selten wichtig: B3LYP-Rechnungen ergaben, dass die ungewöhnliche side-on-Koordination von N₂ an das Ta^III-Zentrum in [(SiO)₂TaH], der aktiven Spezies für die N₂-Reduktion an einem einkernigen Oberflächen-Ta-Zentrum, entscheidend für die anschließenden Hydridübertragungen zur Spaltung von N₂ ist. Geschwindigkeitsbestimmend sind der erste (im Bild ist die Potentialenergiefläche gezeigt) und dritte Hydridtransfer vom Metall auf den N₂-Liganden.

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Volume120, Issue42

October 6, 2008

Pages 8160-8163

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Energetics and Mechanism of Dinitrogen Cleavage at a Mononuclear Surface Tantalum Center: A New Way of Dinitrogen Reduction^†

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Energetics and Mechanism of Dinitrogen Cleavage at a Mononuclear Surface Tantalum Center: A New Way of Dinitrogen Reduction†

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Energetics and Mechanism of Dinitrogen Cleavage at a Mononuclear Surface Tantalum Center: A New Way of Dinitrogen Reduction^†