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Molecules 2012, 17(12), 14588-14601; doi:10.3390/molecules171214588
Article

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

 and *
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaría, 04510, Coyoacán, Ciudad de México, Mexico
* Author to whom correspondence should be addressed.
Received: 9 October 2012 / Revised: 5 November 2012 / Accepted: 28 November 2012 / Published: 7 December 2012
Download PDF [842 KB, 18 June 2014; original version 18 June 2014]

Abstract

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.
Keywords: fullerenes; C80 isomers; theoretical calculations; endohedral complexes; homodesmotic and isodesmic reactions fullerenes; C80 isomers; theoretical calculations; endohedral complexes; homodesmotic and isodesmic reactions
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

Rios, C.; Salcedo, R. Computational Termochemistry Study of the C80 Isomers and Their Endo Lanthanum Complexes by Applying Homodesmotic and Isodesmic Reactions. Molecules 2012, 17, 14588-14601.

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