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Sc~3~N@C~80~: Computations on the Two‐Isomer Equilibrium at High Temperatures by Zdeněk Slanina ; Shigeru Nagase is a Chemistry article available to read on EtoBox.

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## Abstract __Reported herein are computations on the relative concentrations of the two experimentally known isomers of Sc~3~N@C~80~ , that is, those produced by encapsulation of Sc~3~N in two particular C~80~ cages that obey the isolated‐pentagon rule, namely, with__ I~h~ __and__ D~__5__h~ __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~__5__h~ __Sc~3~N@C~80~ 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~__5__h~ __Sc~3~N@C~80~ 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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Author

Zdeněk Slanina ; Shigeru Nagase

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Ltd.; Wiley (ISSN 1439-4235)

Published

2005

Language

EN

Field

Chemistry (Physical Sciences)