Y@C82 metallofullerene: calculated isomeric composition

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F23%3A10470916" target="_blank" >RIV/00216208:11310/23:10470916 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=mQWSKAU4Xx" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=mQWSKAU4Xx</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/1536383X.2023.2209225" target="_blank" >10.1080/1536383X.2023.2209225</a>

Result language
angličtina
Original language name
Y@C82 metallofullerene: calculated isomeric composition
Original language description
Relative populations of the four energy-lowest isolated-pentagon-rule (IPR) isomers of Y@C(82) under the high-temperature synthetic conditions are computed using the Gibbs energy based on characteristics from the density functional theory calculations (B3LYP/6-31G*-SDD entropy, B3LYP/6-31G*-SDD and B2PLYPD/6-31 +G*-SDD energetics). Two major species are predicted, Y@C(2v); 9-C(82) and Y@C-s(c); 6-C(82), their calculated equilibrium relative populations agreeing with observations.
Czech name
—
Czech description
—

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

Similar results(10)