The structure of a previously reported 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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry