Computational Termochemistry Study of the C(80) Isomers and Their Endo Lanthanum Complexes by Applying Homodesmotic and Isodesmic Reactions

C(80) is a fullerene species which appears in different isomeric configurations. A general homodesmotic reaction previously designed to study the energy of fullerenes was implemented, in order to analyze the energy of this family of isomers. These results concur with some of the experimental data, b...

Descripción completa

Detalles Bibliográficos
Autores principales: Rios, Citlalli, Salcedo, Roberto
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2012
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6268783/
https://www.ncbi.nlm.nih.gov/pubmed/23222905
http://dx.doi.org/10.3390/molecules171214588
_version_ 1783376366004076544
author Rios, Citlalli
Salcedo, Roberto
author_facet Rios, Citlalli
Salcedo, Roberto
author_sort Rios, Citlalli
collection PubMed
description C(80) is a fullerene species which appears in different isomeric configurations. A general homodesmotic reaction previously designed to study the energy of fullerenes was implemented, in order to analyze the energy of this family of isomers. These results concur with some of the experimental data, but energy differences referring to all the configurations yield novel propositions about their particular behavior. The corresponding lanthanum complexes are also analyzed here and a new isodesmic reaction was designed for this particular case.
format Online
Article
Text
id pubmed-6268783
institution National Center for Biotechnology Information
language English
publishDate 2012
publisher MDPI
record_format MEDLINE/PubMed
spelling pubmed-62687832018-12-14 Computational Termochemistry Study of the C(80) Isomers and Their Endo Lanthanum Complexes by Applying Homodesmotic and Isodesmic Reactions Rios, Citlalli Salcedo, Roberto Molecules Article C(80) is a fullerene species which appears in different isomeric configurations. A general homodesmotic reaction previously designed to study the energy of fullerenes was implemented, in order to analyze the energy of this family of isomers. These results concur with some of the experimental data, but energy differences referring to all the configurations yield novel propositions about their particular behavior. The corresponding lanthanum complexes are also analyzed here and a new isodesmic reaction was designed for this particular case. MDPI 2012-12-07 /pmc/articles/PMC6268783/ /pubmed/23222905 http://dx.doi.org/10.3390/molecules171214588 Text en © 2012 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 license (http://creativecommons.org/licenses/by/3.0/).
spellingShingle Article
Rios, Citlalli
Salcedo, Roberto
Computational Termochemistry Study of the C(80) Isomers and Their Endo Lanthanum Complexes by Applying Homodesmotic and Isodesmic Reactions
title Computational Termochemistry Study of the C(80) Isomers and Their Endo Lanthanum Complexes by Applying Homodesmotic and Isodesmic Reactions
title_full Computational Termochemistry Study of the C(80) Isomers and Their Endo Lanthanum Complexes by Applying Homodesmotic and Isodesmic Reactions
title_fullStr Computational Termochemistry Study of the C(80) Isomers and Their Endo Lanthanum Complexes by Applying Homodesmotic and Isodesmic Reactions
title_full_unstemmed Computational Termochemistry Study of the C(80) Isomers and Their Endo Lanthanum Complexes by Applying Homodesmotic and Isodesmic Reactions
title_short Computational Termochemistry Study of the C(80) Isomers and Their Endo Lanthanum Complexes by Applying Homodesmotic and Isodesmic Reactions
title_sort computational termochemistry study of the c(80) isomers and their endo lanthanum complexes by applying homodesmotic and isodesmic reactions
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6268783/
https://www.ncbi.nlm.nih.gov/pubmed/23222905
http://dx.doi.org/10.3390/molecules171214588
work_keys_str_mv AT rioscitlalli computationaltermochemistrystudyofthec80isomersandtheirendolanthanumcomplexesbyapplyinghomodesmoticandisodesmicreactions
AT salcedoroberto computationaltermochemistrystudyofthec80isomersandtheirendolanthanumcomplexesbyapplyinghomodesmoticandisodesmicreactions

Ejemplares similares