Kinetic Stability of Non-IPR Fullerene Molecular Ions.

J Phys Chem A

Department of Chemistry, Faculty of Science, Shizuoka University, Oya, Shizuoka 422-8529, Japan.

Published: June 2015

Many fullerenes that violate the isolated pentagon rule (IPR) form stable metallofullerenes. In general, a fullerene cage is kinetically stabilized by acquiring a given number of electrons. Kinetic stability of negatively charged non-IPR fullerenes, including the recently isolated endohedral metallofullerene with a heptagonal face, was rationalized in terms of bond resonance energy (BRE). Interestingly, molecular anions of conventional fullerenes found in most isolated metallofullerenes are kinetically stable with large positive BREs for all CC bonds. As we pointed out in 1993, the IPR does not apply to charged fullerenes because π-bonds shared by two five-membered rings are aromatized to varying extents.

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http://dx.doi.org/10.1021/acs.jpca.5b03468DOI Listing

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