Pr@C-82 Metallofullerene: Calculated Isomeric Populations

Relative equilibrium populations of the five lowest-energy isolated-pentagon-rule (IPR) isomeric structures of Pr@C-82 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* similar to SDD energetics and B3LYP/6-31G* similar to SDD entropy). Two leading isomers were identified, major Pr@C-2v; 9-C-82 and minor Pr@C-s; 6-C-82. The calculated isomeric relative equilibrium populations agreed with observations.