Computations on Metallofullerenes Derivatized during Extraction: La@ C-80- C6H3Cl2 and La@C-82-C6H3Cl2
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F14%3A10209886" target="_blank" >RIV/00216208:11310/14:10209886 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1080/1536383X.2013.798724" target="_blank" >http://dx.doi.org/10.1080/1536383X.2013.798724</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/1536383X.2013.798724" target="_blank" >10.1080/1536383X.2013.798724</a>
Alternative languages
Result language
angličtina
Original language name
Computations on Metallofullerenes Derivatized during Extraction: La@ C-80- C6H3Cl2 and La@C-82-C6H3Cl2
Original language description
Recently, an extraction of la metallofullerenes from soot using 1,2,4-trichlorobenzene has been reported for La@C-80 and La@C-82. In both cases, the cages were derivatized by the solvent (forming La@C-80-C6H3Cl2 and La@C-82-C6H3Cl2) and the following X-ray analysis disclosed rather unexpected cages: C-80(C-2v;3) and C-82(C-3v;7). In order to explain the challenging observations, a two-step computational treatment is presented. The first step deals with the high-temperature gas-phase formation of the underivatized endohedrals while the second step models the reaction with the solvent. The Gibbs free energies were evaluated for representative temperatures and the computational scheme was able to confirm high relative populations for the observed derivatized cages.
Czech name
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Czech description
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Classification
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
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Result continuities
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
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Fullerenes Nanotubes and Carbon Nanostructures
ISSN
1536-383X
e-ISSN
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Volume of the periodical
22
Issue of the periodical within the volume
1-3 SI
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
173-181
UT code for WoS article
000329813200016
EID of the result in the Scopus database
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