N-N splitting of a functionalized mu-eta~1:eta~2 coordinated N_2 ligand leading to a mu-nitrido mu-imido core:mechanistic insight from DFT

摘要

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(mu-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,mu-eta~1:eta~2 coordinated dinitrogen ligand.A mechanism for this reaction is derived theoretically and the corresponding transition state is determined.