A computational study of the reactions of a β-diketiminatoaluminium(i) complex with the hydrogen atom and the electron

Abstract

A computational study has been performed to examine the reactions of a model β-diketiminatoaluminium (I) complex with the hydrogen atom and with the electron. It was found that the hydrogen atom adds to the metal centre exothermically (ΔH_rxn = −202 kJ mol⁻¹), and the spin density in the resulting radical resides entirely on the β-diketiminato ligand. The spin density of the corresponding radical anion is very similar to the H-adduct.