Pr@C82 Metallofullerene: Calculated Isomeric Populations

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F23%3A10470915" target="_blank" >RIV/00216208:11310/23:10470915 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=.nboa0Dq~N" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=.nboa0Dq~N</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.3390/inorganics11070313" target="_blank" >10.3390/inorganics11070313</a>

Result language
angličtina
Original language name
Pr@C82 Metallofullerene: Calculated Isomeric Populations
Original language description
Relative equilibrium populations of the five lowest-energy isolated-pentagon-rule (IPR) isomeric structures of Pr@C(82) under high-temperature fullerene synthesis conditions were calculated with the Gibbs energy terms based on molecular characteristics derived using density functional theory (DFT) treatments (B3LYP/6-31+G*-SDD energetics and B3LYP/6-31G*-SDD entropy). Two leading isomers were identified, major Pr@C(2v); 9-C(82) and minor Pr@C(s); 6-C(82). The calculated isomeric relative equilibrium populations agreed with observations.
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
<a href="/en/project/EF15_003%2F0000417" target="_blank" >EF15_003/0000417: Center for Advanced Materials: Design, Synthesis, and Applications</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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