Hydrazido-, diazenido-, and amido-derivatives of lithium: a theoretical study related to nitrogen fixation reactions

Abstract

Ab-initio calculations on model compounds, principally lithium derivatives, which represent supposed intermediates in the protonation of N₂ bound to transition metals have been carried out. It is shown that there are stable configurations of the model compounds which have not been detected experimentally and which may be significant in real processes. It is also shown that coulombic forces are at least as significant as π bonding in determining the structures of the model systems. The results are compared with approximate calculations on real systems.