Theoretical Study of the Dimerization of Multiply-Bonded Aluminum−Nitrogen Compounds

Abstract

The dimerizations of the Al−N analogues of ethylene, acetylene, and cyclobutadiene are studied by ab initio methods. The dimerizations occur without activation barriers, and the resulting structures are in good agreement with the experimental X-ray structures of known derivatives. The dimerizations of H2AlNH2 and [HAlNH]2 are intermolecular dative processes with energies of 30−35 kcal/mol per Al−N bond formed. The dimerization of HAlNH forms normal Al−N bonds, with 70−75 kcal/mol of energy released per Al−N bond created.