Quantum-chemical study of C84 fullerene isomers

Bakowies, Dirk; Kolb, Matthias; Thiel, Walter; Richard, Sabine; Ahlrichs, Reinhart; Kappes, Manfred M.

doi:10.1016/0009-2614(92)87013-F

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Quantum-chemical study of C₈₄ fullerene isomers

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Bakowies, D., Kolb, M., Thiel, W., Richard, S., Ahlrichs, R., & Kappes, M. M. (1992). Quantum-chemical study of C₈₄ fullerene isomers. Chemical Physics Letters, 200(4), 411-417. doi:10.1016/0009-2614(92)87013-F.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0028-3726-3

Abstract

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.