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.

Keywords

• fullerenes
• C80 isomers
• theoretical calculations
• endohedral complexes
• homodesmotic and isodesmic reactions