Department of Chemistry and Biochemistry, University of Arizona, Tucson, AZ 85721-0041, USA
Filip Uhlík
Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University in Prague, Albertov 6, 128 43 Praha, Czech Republic
Takeshi Akasaka
State Key Laboratory of Materials Processing and Die & Mould Technology, School of Material Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, China
Xing Lu
State Key Laboratory of Materials Processing and Die & Mould Technology, School of Material Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, China
Ludwik Adamowicz
Department of Chemistry and Biochemistry, University of Arizona, Tucson, AZ 85721-0041, USA
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.
