Quantum-chemical study of C84 fulleren isomers

✍ Scribed by Dirk Bakowies; Matthias Kolb; Walter Thiel; Sabine Richard; Reinhart Ahlrichs; Manfred M. Kappes

• Publisher: Elsevier Science
• Year: 1992
• Tongue: English
• Weight: 585 KB
• Volume: 200
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(92)87013-f

✦ Synopsis

Semiempirical and ab initio SCF calculations are reported for the Cs, fidkenms with isolated pentagons. The optimized geometries and relative stabilities are discussed. All methods applied predict two nearly isoenergetic structures with Ds and DZd symmetry to be the most stable of the 24 isomers considered, which is consistent with the experimental observed t3C-NMR spectrum. Infrared spectra are predicted for these Dz and Dti isomers. The semiempirical results (MNDG, AMl, PM3) for the geometries and relative energies are in excellent agreement with the ab initio predictions at the split-valence SCF level.