Ho2O@D-3(85)-C-92: Highly Stretched Cluster Dictated by a Giant Cage and Unexplored Isomerization
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F20%3A10419524" target="_blank" >RIV/00216208:11310/20:10419524 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=da0byBRuPH" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=da0byBRuPH</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.inorgchem.0c01512" target="_blank" >10.1021/acs.inorgchem.0c01512</a>
Alternative languages
Result language
angličtina
Original language name
Ho2O@D-3(85)-C-92: Highly Stretched Cluster Dictated by a Giant Cage and Unexplored Isomerization
Original language description
For endohedral metallofullerenes (EMFs), it has been well established that the cage shape and size should match those of the endohedral cluster. As a result, sufficient cluster-cage interaction can be achieved, which is essential for mutual stabilization. Nevertheless, how a small endohedral cluster nests in a giant fullerene has been less explored. Herein, we report a pair of large oxide-cluster fullerene (OCF) isomers, denoted as Ho2O@C-92-I and -II. Crystallographic studies reveal that major isomer-I possesses a D-3(85)-C-92 cage with a highly stretched Ho2O cluster inside, which contributes to achieving regular metal-cage contacts. Density functional theory (DFT) computations also reveal the predominant abundance of the D-3(85) isomer relative to the other two possible minor species including C-1(67) and C-2(64) isomers. Moreover, electrochemical (EC) studies verify that the isomers exhibit almost identical redox behaviors, indicating their similar cage structures. On the basis of the remarkable topological similarity of D-3(85) and C-1(67) isomers, isomer-II is likely to be Ho2O@C-1(67)-C-92, though it remains to be confirmed. Our studies thus provide new insights into the cage-cluster interplay and cage isomerization, both contributing to a better understanding of large EMFs.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
—
Continuities
S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Inorganic Chemistry
ISSN
0020-1669
e-ISSN
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Volume of the periodical
59
Issue of the periodical within the volume
15
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
11020-11027
UT code for WoS article
000558727500064
EID of the result in the Scopus database
2-s2.0-85088364573