@article {1579, title = {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}, journal = {Dalton Transactions}, number = {9}, year = {2006}, note = {ISI Document Delivery No.: 021NKTimes Cited: 5Cited Reference Count: 35}, pages = {1137-1140}, type = {Article}, 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(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.}, keywords = {ammonia, ATOMS, BOND-CLEAVAGE, END-ON, MOLECULAR CALCULATIONS, POTENTIALS, REACTIVITY, SIDE-ON, SPECTROSCOPIC PROPERTIES, TANTALUM DINITROGEN COMPLEX}, isbn = {1477-9226}, url = {://000235989700003}, author = {Studt, F. and MacKay, B. A. and Fryzuk,Michael D. and Tuczek, F.} }