Calculated relative populations for the Eu@C-84 isomers

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F20%3A10422454" target="_blank" >RIV/00216208:11310/20:10422454 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=NTu9jYO-Zx" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=NTu9jYO-Zx</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/1536383X.2020.1817900" target="_blank" >10.1080/1536383X.2020.1817900</a>

Result language
angličtina
Original language name
Calculated relative populations for the Eu@C-84 isomers
Original language description
Relative populations of eight low-potential-energy IPR (isolated-pentagon-rule) isomers of Eu@C-84 are computed using the Gibbs energy based on the B2PLYPD/SDD potential energy. The calculations agree with the recent observation that the major isomer is Eu@C-2(13)-C-84 and the minor isomer is Eu@C-2(11)-C-84. There are also other two minor isomers suggested by the calculations. Insufficient solubility during soot extractions could explain why the two other minor species could not be isolated.
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
—
Continuities
S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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