Cavigliasso, German; Wilson, Laurence; McAlpine, Sarlae; Attar, Mariam; Stranger, Robert; Yates, Brian F
The activation and cleavage of the N-N bond in side-on bound [L 2M-NN-ML 2] (L = NH 2, NMe 2, N iPr 2, C 5H 5, C 5Me 4H) dinitrogen complexes of transition metals in groups 4 through 9 have been investigated using density functional theory. Emphasis has been placed on Ti, Zr, and Hf (group 4) complexes due to their experimental relevance. Calculations on these species have shown that for cases when the structural configuration corresponds to the terminal [ML 2] fragments adopting a...[Show more]
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