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Quantum-chemical study of C78 fullerene isomers

✍ Scribed by Dirk Bakowies; Achim Gelessus; Walter Thiel

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 462 KB
Volume: 197
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)85777-8

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✦ Synopsis

Semi-empirical and ab initio calculations are reported for the five Crs fullerenes with isolated pentagons. The optimized geometries and relative stabilities are discussed. The D3s structure previously favored on the basis of simple Hilckel arguments is found to be the least stable isomer at all theoretical levels applied. The most stable isomer corresponds to a Czy structure which has recently been observed experimentally together with two other isomers. Infrared spectra are predicted for all five isomers.

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