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  • Title: Isolated pentagon rule violating endohedral metallofullerenes explained using the Hückel rule: a statistical mechanical study of the C84 Isomeric Set.
    Author: Fuhrer TJ, Lambert AM.
    Journal: J Comput Chem; 2015 Jan 30; 36(3):146-50. PubMed ID: 25367443.
    Abstract:
    Fullerenes and their structure and stability have been a major topic of discussion and research since their discovery nearly 30 years ago. The isolated pentagon rule (IPR) has long served as a guideline for predicting the most stable fullerene cages. More recently, endohedral metallofullerenes have been discovered that violate the IPR. This article presents a systematic, temperature dependent, statistical thermodynamic study of the 24 possible IPR isomers of C84 as well as two of the experimentally known non-IPR isomers (51365 and 51383), at several different charges (0, -2, -4, and -6). From the results of this study, we conclude that the Hückel rule is a valid simpler explanation for the stability of fused pentagons in endohedral metallofullerenes.
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