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Efficient Room-Temperature Activation of Methane by TaN(+) under C-N Coupling
Shaodong Zhou1, Jilai Li1,2, Maria Schlangen1
1Institut für Chemie, Technische Universität Berlin, Strasse des 17. Juni 135, 10623, Berlin, Germany.
Abstract:
The thermal reaction of diatomic tantalum nitride cation [TaN](+) with methane has been explored using FT-ICR mass spectrometry complemented by high-level quantum chemical calculation; based on this combined experimental/computational approach, mechanistic aspects of this novel, highly efficient C-N coupling process have been uncovered. In distinct contrast to [TaN](+) , its lighter congeners [VN](+) and [NbN](+) are inert towards methane under ambient conditions, and the origins of the remarkably variable efficiencies of the three metal nitrides are uncovered by CCSD(T) calculations.
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