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Stability of (C60)2 and epoxide dimers, (C60)2ON, and their anions

✍ Scribed by Frank J. Owens

Publisher: John Wiley and Sons
Year: 2005
Tongue: English
Weight: 312 KB
Volume: 26
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.20214

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✦ Synopsis

Abstract

The PM3, AM1, and MINDO3 semiemperical methods are used to calculate the the energy difference between C~60~O~N~ and C~60~O and the bond dissociation energy necessary to cleave neutral and negatively charged (C~60~)~2~ dimers and epoxide dimers, (C~60~)~2~O~N~, to their respective monomers C~60~, and C~60~O~N/2~. The results show that the anions of the dimers are significantly more stable than neutral dimers. This result may explain the higher thermal stability of the observed ferromagnetic phase in photolyzed C~60~. which has been attributed to epoxide dimers and oligomers. It also provides an explanation for the origin of unpaired electron spin necessary for ferromagnetism. Published 2005 Wiley Periodicals, Inc. J Comput Chem 26: 803–806, 2005

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