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- Title
Eu@C<sub>72</sub>: Computed Comparable Populations of Two Non-IPR Isomers.
- Authors
Slanina, Zdenêk; Uhlík, Filip; Shigeru Nagase; Takeshi Akasaka; Adamowicz, Ludwik; Xing Lu
- 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.
- Subjects
POLYMERIZATION; PENTAGONS; METALLOFULLERENES; ISOMERS; ENTROPY
- Publication
Molecules, 2017, Vol 22, Issue 7, p1053
- ISSN
1420-3049
- Publication type
Article
- DOI
10.3390/molecules22071053