Theoretical studies on the structures and energetics of C122H4 isomers

Abstract

The structure of a previously reported [60]fullerene dimer, C₁₂₂H₄, was analysed by theoretical methods. The predicted ¹³C NMR spectra of five possible structures of C₁₂₂H₄ were compared with the experimental spectrum. Energetic analysis showed that the relative stabilities of the isomers are most likely dominated by π-electron energies of the corresponding monomer C₆₀H₄.