Abstract

Molecular structures, harmonic vibrational frequencies and potential energy profile for the isomerization of Ni +(C 2H 2) 2 ion-molecule complexes have been investigated employing the density functional theory in its B3LYP formulation. Results show that the bis-acetylene structure is more stable than both metal–cyclobutadiene and metallocyclopentadienyl complexes. High energy barriers are found for the interconversion processes. The measured experimental C–H stretching frequencies are closer to those computed for the metal–cyclobutadiene complex.

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