Abstract
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*-SDD energetics and B3LYP/6-31G*-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.