Theoretical study of the dimerization of multiply-bonded aluminum-nitrogen compounds

The spontaneous dimerization of multiply-bonded Al-N hydrides requires a zero activation energy with dative-bond dimerization energies that are similar to Al-N adducts. The Al-N analogs of acetylene and ethylene exhibited a planar geometry with a trans-bending distortion to the bent HAlNH structure as indicated by Moller-Plesset perturbation theory. Analysis of the Al-N bond in the H2AlNH2 analog indicated the presence of a slightly strained structure while Al2N2 exhibited a planar ring with a puckered conformation.