N–N splitting of a functionalized µ-η1:η2 coordinated N2ligand leading to a µ-nitrido µ-imido core: mechanistic insight from DFT

Abstract

Silylation of a dinuclear tantalum complex containing a side-on end-on coordinated dinitrogen ligand initiates a sequence of reactions ultimately leading to a bis(µ-imido) structure. DFT is employed to determine the energetics of the entire reaction cascade. Particular emphasis is put on the unprecedented N–N cleavage reaction of the functionalized, µ-η¹:η² coordinated dinitrogen ligand. A mechanism for this reaction is derived theoretically and the corresponding transition state is determined.