Eu@C(72): Computed Comparable Populations of Two Non-IPR Isomers

Relative concentrations of six isomeric Eu@C [Formula: see text] —one based on the IPR C [Formula: see text] cage (i.e., obeying the isolated-pentagon rule, IPR), two cages with a pentagon–pentagon junction (symmetries [Formula: see text] and [Formula: see text]), a cage with one heptagon, a cage wi...

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Detalles Bibliográficos
Autores principales: Slanina, Zdeněk, Uhlík, Filip, Nagase, Shigeru, Akasaka, Takeshi, Adamowicz, Ludwik, Lu, Xing
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6152253/
https://www.ncbi.nlm.nih.gov/pubmed/28672819
http://dx.doi.org/10.3390/molecules22071053
Descripción
Sumario:Relative concentrations of six isomeric Eu@C [Formula: see text] —one based on the IPR C [Formula: see text] cage (i.e., obeying the isolated-pentagon rule, IPR), two cages with a pentagon–pentagon junction (symmetries [Formula: see text] and [Formula: see text]), a cage with one heptagon, a cage with two heptagons, and a cage with two pentagon–pentagon fusions—are DFT computed using the Gibbs energy in a broad temperature interval. It is shown that the two non-IPR isomers with one pentagon–pentagon junction prevail at any relevant temperature and exhibit comparable populations. The IPR-satisfying structure is disfavored by both energy and entropy.

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