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

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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Bibliographic Details
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
Description
Summary: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.
ISSN:1420-3049

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