Computations on Metallofullerenes Derivatized during Extraction: La@ C-80- C6H3Cl2 and La@C-82-C6H3Cl2
Abstract
Recently, an extraction of la metallofullerenes from soot using 1,2,4-trichlorobenzene has been reported for La@C-80 and La@C-82. In both cases, the cages were derivatized by the solvent (forming La@C-80-C6H3Cl2 and La@C-82-C6H3Cl2) and the following X-ray analysis disclosed rather unexpected cages: C-80(C-2v;3) and C-82(C-3v;7).
In order to explain the challenging observations, a two-step computational treatment is presented. The first step deals with the high-temperature gas-phase formation of the underivatized endohedrals while the second step models the reaction with the solvent.
The Gibbs free energies were evaluated for representative temperatures and the computational scheme was able to confirm high relative populations for the observed derivatized cages.