Abstract
The interaction of aluminium with acetylene was studied at the density functional level using the Perdew and Wang and Perdew functional to describe the exchange-correlation energetic terms other than the hybrid B3LYP potential. Five possible adducts were considered and the CH insertion (HAlCCH) product resulted as the most stable one at each level of theory. All other isomers were confirmed as minima of the potential energy hypersurface by vibrational analysis. Harmonic vibrational frequencies of calculated absolute minima compared well with available experimental data, whereas disagreement was found between computed and measured hyperfine coupling constants.
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