title: Computational termochemistry study of the C₈₀ isomers and their endo lanthanum complexes by applying homodesmotic and isodesmic reactions.
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.
authors.affiliation: Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaría, 04510 Coyoacán, Ciudad de México, Mexico.
authors.forename: Citlalli
authors.initials: C
authors.lastname: Rios
authors.forename: Roberto
authors.initials: R
authors.lastname: Salcedo
mesh_terms: D002244:Carbon / Q000737:chemistry*; D055598:Chemical Phenomena; D037741:Fullerenes / Q000737:chemistry* / Q000145:classification; D007536:Isomerism; D007811:Lanthanum / Q000737:chemistry*; D008962:Models, Theoretical
chemical_list: D037741:Fullerenes; D007811:Lanthanum; D002244:Carbon