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

doi:10.3390/molecules171214588

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

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

Citlalli Rios and Roberto Salcedo*

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; in revised form: 5 November 2012 / Accepted: 28 November 2012 / Published: 7 December 2012

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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

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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.

AMA 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(12):14588-14601.

Chicago/Turabian Style

Rios, Citlalli; Salcedo, Roberto. 2012. "Computational Termochemistry Study of the C₈₀ Isomers and Their Endo Lanthanum Complexes by Applying Homodesmotic and Isodesmic Reactions." Molecules 17, no. 12: 14588-14601.

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