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
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author Slanina, Zdeněk
Uhlík, Filip
Nagase, Shigeru
Akasaka, Takeshi
Adamowicz, Ludwik
Lu, Xing
author_facet Slanina, Zdeněk
Uhlík, Filip
Nagase, Shigeru
Akasaka, Takeshi
Adamowicz, Ludwik
Lu, Xing
author_sort Slanina, Zdeněk
collection PubMed
description 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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spelling pubmed-61522532018-11-13 Eu@C(72): Computed Comparable Populations of Two Non-IPR Isomers Slanina, Zdeněk Uhlík, Filip Nagase, Shigeru Akasaka, Takeshi Adamowicz, Ludwik Lu, Xing Molecules Article 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. MDPI 2017-06-24 /pmc/articles/PMC6152253/ /pubmed/28672819 http://dx.doi.org/10.3390/molecules22071053 Text en © 2017 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Slanina, Zdeněk
Uhlík, Filip
Nagase, Shigeru
Akasaka, Takeshi
Adamowicz, Ludwik
Lu, Xing
Eu@C(72): Computed Comparable Populations of Two Non-IPR Isomers
title Eu@C(72): Computed Comparable Populations of Two Non-IPR Isomers
title_full Eu@C(72): Computed Comparable Populations of Two Non-IPR Isomers
title_fullStr Eu@C(72): Computed Comparable Populations of Two Non-IPR Isomers
title_full_unstemmed Eu@C(72): Computed Comparable Populations of Two Non-IPR Isomers
title_short Eu@C(72): Computed Comparable Populations of Two Non-IPR Isomers
title_sort eu@c(72): computed comparable populations of two non-ipr isomers
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6152253/
https://www.ncbi.nlm.nih.gov/pubmed/28672819
http://dx.doi.org/10.3390/molecules22071053
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