Datensatz

Zusammenfassung

Semiempirical and ab initio SCF calculations are reported for the C₈₄ fullerenes with isolated pentagons. The optimized geometries and relative stabilities are discussed. All methods applied predict two nearly isoenergetic structures with D₂ and D_2d symmetry to be the most stable of the 24 isomers considered, which is consistent with the experimental observed ¹³C-NMR spectrum. Infrared spectra are predicted for these D₂ and D_2d isomers. The semiempirical results (MNDO, AM1, PM3) for the geometries and relative energies are in excellent agreement with the ab initio predictions at the split-valence SCF level.