Computational Modeling of the Ce@C-82 Metallofullerene Isomeric Composition

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F19%3A10409809" target="_blank" >RIV/00216208:11310/19:10409809 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=ct0OZi2gXU" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=ct0OZi2gXU</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1149/2.0051912jss" target="_blank" >10.1149/2.0051912jss</a>

Result language
angličtina
Original language name
Computational Modeling of the Ce@C-82 Metallofullerene Isomeric Composition
Original language description
Relative populations of the IPR (isolated-pentagon-rule) isomers of Ce@C-82 under the high-temperature synthetic conditions are computed using the Gibbs energy based on characteristics from the density functional theory calculations (B3LYP/3-21G similar to SDD entropy term, B2PLYPD/6-31G*similar to SDD energetics). In agreement with observation, Ce@C-2v(9)-C82 (major isomer) and Ce@C-s(c; 6)-C-82 (minor isomer) endohedrals are the most populated species. Their observed ratio is in the computational modeling reached at a temperature of about 1225 K (under a presumption of the same solubility of the isomers).
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
10402 - Inorganic and nuclear chemistry

Project
—
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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