Sm@C-74: Computed Relative Isomeric Populations

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F14%3A10209957" target="_blank" >RIV/00216208:11310/14:10209957 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1080/1536383X.2013.804813" target="_blank" >http://dx.doi.org/10.1080/1536383X.2013.804813</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/1536383X.2013.804813" target="_blank" >10.1080/1536383X.2013.804813</a>

Result language
angličtina
Original language name
Sm@C-74: Computed Relative Isomeric Populations
Original language description
Density-functional theory (DFT) calculations are reported for Sm@C-74, namely for Sm encapsulation in the IPR (isolated pentagon rule) C-74 cage and in two C-74 cages with a pentagon-pentagon junction. Their relative thermodynamic production yields are evaluated using the DFT calculated terms and it is shown that the IPR-based Sm@C-74 endohedral prevails at relevant temperatures in agreement with observation, however, isolation of a minor isomer could be possible.
Czech name
—
Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
—

Project
<a href="/en/project/GAP208%2F10%2F0179" target="_blank" >GAP208/10/0179: Computational studies of nanomaterials based on fullerenes</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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