Dinitrogen activation by low-coordinate transition metal complexes

In this article, several avenues in the ongoing computational study of first row transition metal β-diketiminate dinitrogen complexes are discussed. Analysis of monometallic N–N bond length changes reveals that upon complexation of free N₂, side-bound N₂ is 0.018–0.054?Å longer than analogous end-bound N₂. Although the same isomeric preferences across the 3-D series were calculated for bimetallic β-diketiminate N₂ complexes, the N–N bond lengths and hence N₂ activation was found to be greater compared to the monometallic species. This present research demonstrates that a useful starting point for activated dinitrogen complexes is the choice of bimetallic supporting ligands, which unlike monometallic ligands allow both metals to activate N₂ in a concerted fashion.