Abstract
Relative equilibrium populations of the five lowest-energy isolated-pentagon-rule (IPR) isomeric structures of Pr@C82 under high-temperature fullerene synthesis conditions were calculated with the Gibbs energy terms based on molecular characteristics derived using density functional theory (DFT) treatments (B3LYP/6-31+G*∼SDD energetics and B3LYP/6-31G*∼SDD entropy). Two leading isomers were identified, major Pr@C2v;9-C82 and minor Pr@Cs;6-C82. The calculated isomeric relative equilibrium populations agreed with observations.
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