Eu@C72

Computed comparable populations of two non-IPR isomers

Zdeněk Slanina, Filip Uhlík, Shigeru Nagase, Takeshi Akasaka, Ludwik Adamowicz, Xing Lu

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Relative concentrations of six isomeric Eu@C72—one based on the IPR C72 cage (i.e., obeying the isolated-pentagon rule, IPR), two cages with a pentagon–pentagon junction (symmetries C2 and C2v), a cage with one heptagon, a cage with two heptagons, and a cage with two pentagon–pentagon fusions—are DFT computed using the Gibbs energy in a broad temperature interval. It is shown that the two non-IPR isomers with one pentagon–pentagon junction prevail at any relevant temperature and exhibit comparable populations. The IPR-satisfying structure is disfavored by both energy and entropy.

Original languageEnglish (US)
Article number1053
JournalMolecules
Volume22
Issue number7
DOIs
StatePublished - Jul 1 2017

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Isomers
isomers
Temperature
Entropy
Gibbs free energy
Discrete Fourier transforms
Population
entropy
intervals
temperature
energy
symmetry

Keywords

  • Metallofullerenes
  • Non-IPR fullerenes
  • Relative populations of isomers

ASJC Scopus subject areas

  • Medicine(all)
  • Organic Chemistry

Cite this

Slanina, Z., Uhlík, F., Nagase, S., Akasaka, T., Adamowicz, L., & Lu, X. (2017). Eu@C72: Computed comparable populations of two non-IPR isomers. Molecules, 22(7), [1053]. https://doi.org/10.3390/molecules22071053

Eu@C72 : Computed comparable populations of two non-IPR isomers. / Slanina, Zdeněk; Uhlík, Filip; Nagase, Shigeru; Akasaka, Takeshi; Adamowicz, Ludwik; Lu, Xing.

In: Molecules, Vol. 22, No. 7, 1053, 01.07.2017.

Research output: Contribution to journalArticle

Slanina, Z, Uhlík, F, Nagase, S, Akasaka, T, Adamowicz, L & Lu, X 2017, 'Eu@C72: Computed comparable populations of two non-IPR isomers', Molecules, vol. 22, no. 7, 1053. https://doi.org/10.3390/molecules22071053
Slanina, Zdeněk ; Uhlík, Filip ; Nagase, Shigeru ; Akasaka, Takeshi ; Adamowicz, Ludwik ; Lu, Xing. / Eu@C72 : Computed comparable populations of two non-IPR isomers. In: Molecules. 2017 ; Vol. 22, No. 7.
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