Abstract
Relative populations of the three energy-lowest IPR (isolated-pentagon-rule) isomers of Ho@C(82) 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, B3LYP/6-31G* ~ SDD energetics). Two major species are predicted, Ho@C(2v); 9-C(82) and Ho@C(s)(c); 6-C(82), with rather comparable populations under supposed synthetic temperatures.
Roles of the inter-isomeric thermodynamic equilibrium and solubility are discussed.