|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|
|Publication Type||Journal Article|
|Year of Publication||2006|
|Authors||Studt, F, MacKay, BA, Fryzuk, MD, Tuczek, F|
|Type of Article||Article|
|Keywords||ammonia, ATOMS, BOND-CLEAVAGE, END-ON, MOLECULAR CALCULATIONS, POTENTIALS, REACTIVITY, SIDE-ON, SPECTROSCOPIC PROPERTIES, TANTALUM DINITROGEN COMPLEX|
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.
|URL||<Go to ISI>://000235989700003|