Stability Computationsfor Isomersof La@C(n) (n = 72, 74, 76)

Density-functional theory calculations are presented for low-energy La@C(72), La@C(74) and La@C(76) isomers with IPR (isolated pentagon rule) and non-IPR cages. The relative isomeric production yields at high temperatures are evaluated using the calculated terms, and the relationships to observation...

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Detalles Bibliográficos
Autores principales: Slanina, Zdeněk, Uhlík, Filip, Lee, Shyi-Long, Adamowicz, Ludwik, Akasaka, Takeshi, Nagase, Shigeru
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2012
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6268938/
https://www.ncbi.nlm.nih.gov/pubmed/23128092
http://dx.doi.org/10.3390/molecules171113146
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author Slanina, Zdeněk
Uhlík, Filip
Lee, Shyi-Long
Adamowicz, Ludwik
Akasaka, Takeshi
Nagase, Shigeru
author_facet Slanina, Zdeněk
Uhlík, Filip
Lee, Shyi-Long
Adamowicz, Ludwik
Akasaka, Takeshi
Nagase, Shigeru
author_sort Slanina, Zdeněk
collection PubMed
description Density-functional theory calculations are presented for low-energy La@C(72), La@C(74) and La@C(76) isomers with IPR (isolated pentagon rule) and non-IPR cages. The relative isomeric production yields at high temperatures are evaluated using the calculated terms, and the relationships to observations are discussed.
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spelling pubmed-62689382018-12-13 Stability Computationsfor Isomersof La@C(n) (n = 72, 74, 76) Slanina, Zdeněk Uhlík, Filip Lee, Shyi-Long Adamowicz, Ludwik Akasaka, Takeshi Nagase, Shigeru Molecules Article Density-functional theory calculations are presented for low-energy La@C(72), La@C(74) and La@C(76) isomers with IPR (isolated pentagon rule) and non-IPR cages. The relative isomeric production yields at high temperatures are evaluated using the calculated terms, and the relationships to observations are discussed. MDPI 2012-11-05 /pmc/articles/PMC6268938/ /pubmed/23128092 http://dx.doi.org/10.3390/molecules171113146 Text en © 2012 by the authors; licensee MDPI, Basel, Switzerland. http://creativecommons.org/licenses/by/3.0/ This article is an open-access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/).
spellingShingle Article
Slanina, Zdeněk
Uhlík, Filip
Lee, Shyi-Long
Adamowicz, Ludwik
Akasaka, Takeshi
Nagase, Shigeru
Stability Computationsfor Isomersof La@C(n) (n = 72, 74, 76)
title Stability Computationsfor Isomersof La@C(n) (n = 72, 74, 76)
title_full Stability Computationsfor Isomersof La@C(n) (n = 72, 74, 76)
title_fullStr Stability Computationsfor Isomersof La@C(n) (n = 72, 74, 76)
title_full_unstemmed Stability Computationsfor Isomersof La@C(n) (n = 72, 74, 76)
title_short Stability Computationsfor Isomersof La@C(n) (n = 72, 74, 76)
title_sort stability computationsfor isomersof la@c(n) (n = 72, 74, 76)
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6268938/
https://www.ncbi.nlm.nih.gov/pubmed/23128092
http://dx.doi.org/10.3390/molecules171113146
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