title: Efficient Room-Temperature Activation of Methane by TaN(+) under C-N Coupling.
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.
authors: Institut für Chemie, Technische Universität Berlin, Strasse des 17. Juni 135, 10623, Berlin, Germany.
authors: Shaodong
authors: S
authors: Zhou
authors: Institut für Chemie, Technische Universität Berlin, Strasse des 17. Juni 135, 10623, Berlin, Germany.|Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, P.R. China.
authors: Jilai
authors: J
authors: Li
authors: Institut für Chemie, Technische Universität Berlin, Strasse des 17. Juni 135, 10623, Berlin, Germany.
authors: Maria
authors: M
authors: Schlangen
authors: Institut für Chemie, Technische Universität Berlin, Strasse des 17. Juni 135, 10623, Berlin, Germany. helmut.schwarz@tu-berlin.de.
authors: Helmut
authors: H
authors: Schwarz
keywords: C−N coupling; gas-phase reactions; methane activation; quantum chemical calculations; tantalum nitride