Properties of the Only Thorium Fullerene, Th@C-84, Uncovered
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F17%3A00475337" target="_blank" >RIV/61388963:_____/17:00475337 - isvavai.cz</a>
Alternative codes found
RIV/70883521:28610/17:63516400
Result on the web
<a href="http://dx.doi.org/10.1021/acs.jpca.7b00346" target="_blank" >http://dx.doi.org/10.1021/acs.jpca.7b00346</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpca.7b00346" target="_blank" >10.1021/acs.jpca.7b00346</a>
Alternative languages
Result language
angličtina
Original language name
Properties of the Only Thorium Fullerene, Th@C-84, Uncovered
Original language description
Only a single thorium fullerene, Th@C-84, has been reported to date (Akiyama, K., et al. J. Nucl. Radiochem. Sci. 2002, 3, 151-154). Although the system was characterized by UV-vis and XANES (X-ray absorption near edge structure) spectra, its structure and properties remain unknown. In this work we used the density functional calculations to identify molecular and electronic structure of the Th@C-84. Series of molecular structures satisfying the ThC84 stoichiometric formula were studied comprising 24 IPR and 110 non-IPR Th@C-84 isomers as well as 9 ThC2@C-82 IPR isomers. The lowest energy structure is Th@C-84-C-s(10) with the singlet ground state. Its predicted electronic absorption spectra are in agreement with the experimentally observed ones. The bonding between the cage and Th was characterized as polar covalent with Th in formal oxidation state IV. The NMR chemical shifts of Th@C-84-C-s(10) were predicted to guide the future experimental efforts in identification of this compound.
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
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry A
ISSN
1089-5639
e-ISSN
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Volume of the periodical
121
Issue of the periodical within the volume
16
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
3128-3135
UT code for WoS article
000400534300014
EID of the result in the Scopus database
2-s2.0-85020170884