Theoretical studies on the structures and energetics of C122H4 isomers

摘要

The structure of a previously reported [60]fullerene dimer, C-122 H-4, was analysed by theoretical methods. The predicted C-13 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 pi-electron energies of the corresponding monomer C60H4. [References: 18]