The way of stabilizing non-IPR fullerenes and structural elucidation of C54Cl8

Xingfa Gao, Yuliang Zhao

Research output: Contribution to journalArticlepeer-review

28 Scopus citations


Recently, a new non-IPR chlorofullerene C54C18 was isolated experimentally (Science 2004, 304, 699). To explore the ways to stabilize non-IPR fullerenes, the authors studied all of the possible isomers of C54 fullerene and some of the C54Cl8 isomers at PM3, B3LYP/3-21G, and B3LYP/6-31G* levels. Combined with analysis of pentagon distributions, bond resonance energies, and steric strains, C 54:540 with the least number of 5/5 bonds was determined to be the thermodynamically best isomer for the C54Cl8. Based on C54:540, the most probable structure of the experimental C 54Cl8 was elucidated. The results suggested one of the necessary conditions of stabilizing non-IPR fullerenes: chemical derivatizations of either endohedral complexation or exohedral addition need to sufficiently stabilize all of the kinetically unstable 5/5 bonds of the cages.

Original languageEnglish (US)
Pages (from-to)795-801
Number of pages7
JournalJournal of Computational Chemistry
Issue number4
StatePublished - Mar 2007


  • CCl
  • Fullerenes
  • Nanostructures
  • Non-IPR
  • Stabilities

ASJC Scopus subject areas

  • Chemistry(all)
  • Safety, Risk, Reliability and Quality


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