title: Isolated pentagon rule violating endohedral metallofullerenes explained using the Hückel rule: a statistical mechanical study of the C84 Isomeric Set.
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.
authors.affiliation: Department of Chemistry, Radford University, Box 6949, Radford, Virginia, 24142.
authors.forename: Timothy J
authors.initials: TJ
authors.lastname: Fuhrer
authors.forename: Angel M
authors.initials: AM
authors.lastname: Lambert
mesh_terms: D037741:Fullerenes / Q000737:chemistry*; D007536:Isomerism; D008670:Metals / Q000737:chemistry*; D015233:Models, Statistical; D008968:Molecular Conformation
chemical_list: D037741:Fullerenes; D008670:Metals
keywords: Hückel MO; density functional theory; fullerenes; isolated pentagon rule; metallofullerenes; statistical mechanics