The complete set of seven isolated-pentagon-rule isomers of C80 is described by the AM1 quantum-chemical method, and their energetics is also checked by the SAM1 computations. Considerable temperature effects on the relative stabilities in the system are reported. The ground-state structure is a D5d
✦ LIBER ✦
Computations on nineteen isolated-pentagon-rule isomers of C86
✍ Scribed by Zdeněk Slanina; Shyi-Long Lee; Mitsuho Yoshida; Eiji Ōsawa
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 414 KB
- Volume
- 209
- Category
- Article
- ISSN
- 0301-0104
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Thermodynamic and kinetic stabilities of 73 C 84 fullerene isomers were estimated from the MM3 heats of formation and the recently defined bond resonance energies (BREs), respectively. The BRE represents the contribution of a given rr bond in a molecule to the topological resonance energy (TRE). All