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Molecules 2017, 22(7), 1053; doi:10.3390/molecules22071053

Eu@C72: Computed Comparable Populations of Two Non-IPR Isomers

1
State Key Laboratory of Materials Processing and Die & Mould Technology, School of Material Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, China
2
Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University, Albertov 6, 128 43 Praha 2, Czech Republic
3
Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan
4
Department of Chemistry and Biochemistry, University of Arizona, Tucson, AZ 85721-0041, USA
*
Author to whom correspondence should be addressed.
Received: 18 May 2017 / Revised: 14 June 2017 / Accepted: 21 June 2017 / Published: 24 June 2017
(This article belongs to the Special Issue Endohedral Metallofullerenes)
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Abstract

Relative concentrations of six isomeric Eu@C 72 —one based on the IPR C 72 cage (i.e., obeying the isolated-pentagon rule, IPR), two cages with a pentagon–pentagon junction (symmetries C 2 and C 2 v ), 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. View Full-Text
Keywords: metallofullerenes; non-IPR fullerenes; relative populations of isomers metallofullerenes; non-IPR fullerenes; relative populations of isomers
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Slanina, Z.; Uhlík, F.; Nagase, S.; Akasaka, T.; Adamowicz, L.; Lu, X. Eu@C72: Computed Comparable Populations of Two Non-IPR Isomers. Molecules 2017, 22, 1053.

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