Abstract
Reported herein are computations on the relative concentrations of the two experimentally known isomers of Sc3N@C80 , that is, those produced by encapsulation of Sc3N in two particular C80 cages that obey the isolated-pentagon rule, namely, with I(h) and D(5h) symmetries. The calculations are based on density functional methods and have been carried out using the Gibbs energy over a broad temperature interval. It has been computed that, if a relatively free motion of the encapsulate inside the cages is allowed, the observed populations of 10 and 17 % for the D(5h) Sc3N@C80 species are reached at temperatures of 2100 and 2450 K, respectively. The inclusion of the entropy term is essential as, if it is neglected, the D(5h) Sc3N@C80 population at a temperature of 2100 K would be a mere 1 %, owing to the relatively large interisomeric separation potential energy of 19 kcal mol(-1).
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