Abstract
Relative populations of the IPR (isolated-pentagon-rule) isomers of Ce@C82 under the high-temperature synthetic conditions are computed using the Gibbs energy based on characteristics from the density functional theory calculations (B3LYP/3-21G ∼ SDD entropy term, B2PLYPD/6-31G* ∼ SDD energetics). In agreement with observation, Ce@C2v(9)-C82 (major isomer) and Ce@Cs(c; 6)-C82 (minor isomer) endohedrals are the most populated species. Their observed ratio is in the computational modeling reached at a temperature of about 1225 K (under a presumption of the same solubility of the isomers).
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