Eu@C-72: Computed Comparable Populations of Two Non-IPR Isomers

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F17%3A10368219" target="_blank" >RIV/00216208:11310/17:10368219 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.3390/molecules22071053" target="_blank" >http://dx.doi.org/10.3390/molecules22071053</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.3390/molecules22071053" target="_blank" >10.3390/molecules22071053</a>

Result language
angličtina
Original language name
Eu@C-72: Computed Comparable Populations of Two Non-IPR Isomers
Original language description
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 nu), 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.
Czech name
—
Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry

Project
<a href="/en/project/GAP208%2F10%2F1724" target="_blank" >GAP208/10/1724: Molecular simulation studies of structure and dynamics of ice surfaces in the presence of impurities and atmospheric pollutants</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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