Polyamidoimidonitride Clusters of Zirconium – a molecular orbital study

Abstract Molecular orbital calculations of the extended Hückel type on the polyamidoimidonitride clusters of zirconium indicate that there is little metal‐metal bonding in the clusters; instead the clusters are held together by strong interactions with an interstitial nitride, and bridging and capping ligands. The centering nitride is shown to be important in stabilizing the cluster. The reactivity of these clusters is also examined, in particular, the possible activity of a lone pair on the interstitial nitride and the ability of the clusters to undergo reduction.