Format

Send to

Choose Destination
Angew Chem Int Ed Engl. 2016 Sep 12;55(38):11678-81. doi: 10.1002/anie.201606259. Epub 2016 Aug 11.

Efficient Room-Temperature Activation of Methane by TaN(+) under C-N Coupling.

Author information

1
Institut für Chemie, Technische Universität Berlin, Strasse des 17. Juni 135, 10623, Berlin, Germany.
2
Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, P.R. China.
3
Institut für Chemie, Technische Universität Berlin, Strasse des 17. Juni 135, 10623, Berlin, Germany. helmut.schwarz@tu-berlin.de.

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.

KEYWORDS:

C−N coupling; gas-phase reactions; methane activation; quantum chemical calculations; tantalum nitride

PMID:
27510819
DOI:
10.1002/anie.201606259
Free full text

Supplemental Content

Full text links

Icon for Wiley Icon for MLibrary (Deep Blue)
Loading ...
Support Center