N-N splitting of a functionalized mu-eta1:eta2 coordinated N2 ligand leading to a micro-nitrido micro-imido core: mechanistic insight from DFT.
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(micro-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, micro-eta1:eta2 coordinated dinitrogen ligand. A mechanism for this reaction is derived theoretically and the corresponding transition state is determined.
PubMed Abstracts
PubMed Abstracts