Eu@C72: Computed comparable populations of two non-IPR isomers

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

doi:10.3390/molecules22071053

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 journal › Article › peer-review

26 Scopus citations

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 C_2v), 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 language	English (US)
Article number	1053
Journal	Molecules
Volume	22
Issue number	7
DOIs	https://doi.org/10.3390/molecules22071053
State	Published - Jul 2017

Keywords

Metallofullerenes
Non-IPR fullerenes
Relative populations of isomers

ASJC Scopus subject areas

Analytical Chemistry
Chemistry (miscellaneous)
Molecular Medicine
Pharmaceutical Science
Drug Discovery
Physical and Theoretical Chemistry
Organic Chemistry

Access to Document

10.3390/molecules22071053

Cite this

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title = "Eu@C72: Computed comparable populations of two non-IPR isomers",

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.",

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AU - Slanina, Zdeněk

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AU - Nagase, Shigeru

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AU - Adamowicz, Ludwik

AU - Lu, Xing

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