Computations on metallofullerenes derivatized during extraction: La@C 80-C6H3Cl2 and La@C 82-C6H3Cl2

Zdeněk Slanina, Filip Uhlík, Shyi Long Lee, Ludwik Adamowicz, Hiroki Kurihara, Hidefumi Nikawa, Xing Lu, Michio Yamada, Shigeru Nagase, Takeshi Akasaka

Research output: Contribution to journalArticlepeer-review

4 Scopus citations


Recently, an extraction of la metallofullerenes from soot using 1,2,4-trichlorobenzene has been reported for La@C80 and La@C 82. In both cases, the cages were derivatized by the solvent (forming La@C80-C6H3Cl2 and La@C 82-C6H3Cl2) and the following X-ray analysis disclosed rather unexpected cages: C80(C2v;3) and C82(C3v;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.

Original languageEnglish (US)
Pages (from-to)173-181
Number of pages9
JournalFullerenes Nanotubes and Carbon Nanostructures
Issue number1-3
StatePublished - Jan 1 2014


  • Gibbs free energy
  • IPR isomers
  • fullerene derivatizations
  • la metallofullerenes
  • nanocarbon stabilities

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Materials Science(all)
  • Physical and Theoretical Chemistry
  • Organic Chemistry


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