Endohedrally stabilized C-70 isomer with fused pentagons characterized by crystallography

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F16%3A10325131" target="_blank" >RIV/00216208:11310/16:10325131 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/c6dt00074f" target="_blank" >http://dx.doi.org/10.1039/c6dt00074f</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c6dt00074f" target="_blank" >10.1039/c6dt00074f</a>

Result language
angličtina
Original language name
Endohedrally stabilized C-70 isomer with fused pentagons characterized by crystallography
Original language description
Besides the conventional D-5h(8149)-C-70 fullerene, there are a large number of C-70 isomers that violate the isolated pentagon rule (IPR). However, these non-IPR C-70 fullerenes have been less investigated owing to their low stabilities or high reactivities. In this study, we report for the first time the X-ray structure of an unconventional endohedral C-70 fullerene, Sc2O@C-2(7892)-C-70. The combined study of geometrical analysis and computation further reveals the ionic and covalent interactions between the cluster and the cage, both of which contribute to the stabilization of this non-IPR C-70 fullerene. In addition, a close structural relationship between the non-IPR C-2(7892)-C-70 and the IPR D-5h(8149)-C-70 has been demonstrated, which might provide an alternative explanation of the formation of non-IPR fullerenes.
Czech name
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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
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Project
<a href="/en/project/GAP208%2F10%2F1724" target="_blank" >GAP208/10/1724: Molecular simulation studies of structure and dynamics of ice surfaces in the presence of impurities and atmospheric pollutants</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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