Two isomers of C60F48

Computed inter-isomeric equilibrium

Zdeněk Slanina, Filip Uhlík, Ludwik Adamowicz

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

C60F48 has been known to exist in two isomeric forms of D3 and S6 symmetries. However, the quantum-chemical calculations have not agreed on their stability order though a near-isoenergetic picture is otherwise always encountered. In order to clarify the situation, the entropy effects are evaluated for synthetic temperatures of about 500K. The entropy evaluations suggest that the D3 isomer should be more stable in the potential energy by 2.05-2.55 kcal/mol (to which term the ab initio data are closer than the semiempirical ones).

Original languageEnglish (US)
Pages (from-to)219-226
Number of pages8
JournalFullerenes Nanotubes and Carbon Nanostructures
Volume11
Issue number3
DOIs
StatePublished - 2003

Fingerprint

Isomers
Entropy
isomers
entropy
Potential energy
potential energy
evaluation
symmetry
Temperature
temperature

Keywords

  • CF
  • Computational modeling
  • Enthalpy-entropy interplay
  • Fluorofullerenes
  • High-temperature equilibria

ASJC Scopus subject areas

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

Cite this

Two isomers of C60F48 : Computed inter-isomeric equilibrium. / Slanina, Zdeněk; Uhlík, Filip; Adamowicz, Ludwik.

In: Fullerenes Nanotubes and Carbon Nanostructures, Vol. 11, No. 3, 2003, p. 219-226.

Research output: Contribution to journalArticle

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AB - C60F48 has been known to exist in two isomeric forms of D3 and S6 symmetries. However, the quantum-chemical calculations have not agreed on their stability order though a near-isoenergetic picture is otherwise always encountered. In order to clarify the situation, the entropy effects are evaluated for synthetic temperatures of about 500K. The entropy evaluations suggest that the D3 isomer should be more stable in the potential energy by 2.05-2.55 kcal/mol (to which term the ab initio data are closer than the semiempirical ones).

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