Calculated relative populations for the Eu@C-82 isomers

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F19%3A10403640" target="_blank" >RIV/00216208:11310/19:10403640 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=Np_9E3ybWI" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=Np_9E3ybWI</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cplett.2019.04.011" target="_blank" >10.1016/j.cplett.2019.04.011</a>

Result language
angličtina
Original language name
Calculated relative populations for the Eu@C-82 isomers
Original language description
Relative populations of four IPR (isolated-pentagon-rule) isomers of Eu@C-82 are computed using the Gibbs energy based on characteristics from density functional theory calculations (M06-2X/6-31G*similar to SDD entropy term, M06-2X/6-31+G*similar to SDD or B2PLYPD/6-31G*similar to SDD energetics). Only the species observed by now also show significant calculated populations. A role of solubility in different solvents and/or composition of the arc electrodes could explain variability in the observed populations.
Czech name
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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
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Continuities
S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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