Computational Termochemistry Study of the C80 Isomers and Their Endo Lanthanum Complexes by Applying Homodesmotic and Isodesmic Reactions

C80 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...

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Main Authors:	Roberto Salcedo, Citlalli Rios
Format:	Article
Language:	English
Published:	MDPI AG 2012-12-01
Series:	Molecules
Subjects:	fullerenes C80 isomers theoretical calculations endohedral complexes homodesmotic and isodesmic reactions
Online Access:	http://www.mdpi.com/1420-3049/17/12/14588

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spelling	doaj-a221be59f6a24416af88f41a75a0b3e22020-11-25T01:36:56ZengMDPI AGMolecules1420-30492012-12-011712145881460110.3390/molecules171214588Computational Termochemistry Study of the C80 Isomers and Their Endo Lanthanum Complexes by Applying Homodesmotic and Isodesmic ReactionsRoberto SalcedoCitlalli RiosC80 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.http://www.mdpi.com/1420-3049/17/12/14588fullerenesC80 isomerstheoretical calculationsendohedral complexeshomodesmotic and isodesmic reactions
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Roberto Salcedo Citlalli Rios
spellingShingle	Roberto Salcedo Citlalli Rios Computational Termochemistry Study of the C80 Isomers and Their Endo Lanthanum Complexes by Applying Homodesmotic and Isodesmic Reactions Molecules fullerenes C80 isomers theoretical calculations endohedral complexes homodesmotic and isodesmic reactions
author_facet	Roberto Salcedo Citlalli Rios
author_sort	Roberto Salcedo
title	Computational Termochemistry Study of the C80 Isomers and Their Endo Lanthanum Complexes by Applying Homodesmotic and Isodesmic Reactions
title_short	Computational Termochemistry Study of the C80 Isomers and Their Endo Lanthanum Complexes by Applying Homodesmotic and Isodesmic Reactions
title_full	Computational Termochemistry Study of the C80 Isomers and Their Endo Lanthanum Complexes by Applying Homodesmotic and Isodesmic Reactions
title_fullStr	Computational Termochemistry Study of the C80 Isomers and Their Endo Lanthanum Complexes by Applying Homodesmotic and Isodesmic Reactions
title_full_unstemmed	Computational Termochemistry Study of the C80 Isomers and Their Endo Lanthanum Complexes by Applying Homodesmotic and Isodesmic Reactions
title_sort	computational termochemistry study of the c80 isomers and their endo lanthanum complexes by applying homodesmotic and isodesmic reactions
publisher	MDPI AG
series	Molecules
issn	1420-3049
publishDate	2012-12-01
description	C80 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.
topic	fullerenes C80 isomers theoretical calculations endohedral complexes homodesmotic and isodesmic reactions
url	http://www.mdpi.com/1420-3049/17/12/14588
work_keys_str_mv	AT robertosalcedo computationaltermochemistrystudyofthec80isomersandtheirendolanthanumcomplexesbyapplyinghomodesmoticandisodesmicreactions AT citlallirios computationaltermochemistrystudyofthec80isomersandtheirendolanthanumcomplexesbyapplyinghomodesmoticandisodesmicreactions
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Computational Termochemistry Study of the C80 Isomers and Their Endo Lanthanum Complexes by Applying Homodesmotic and Isodesmic Reactions

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