Rotameric Isomers of La2@C80 & Dodecafluoro-Subphthalocyanine Conjugate: Computational Characterization
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F20%3A10422525" target="_blank" >RIV/00216208:11310/20:10422525 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=-uoulU-rF2" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=-uoulU-rF2</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1149/2162-8777/aba0cf" target="_blank" >10.1149/2162-8777/aba0cf</a>
Alternative languages
Result language
angličtina
Original language name
Rotameric Isomers of La2@C80 & Dodecafluoro-Subphthalocyanine Conjugate: Computational Characterization
Original language description
Stability and spectra of rotamers of a previously via Prato reaction prepared conjugate of dimetallofullerene La2@C80and dodecafluoro-subphthalocyanine with summary formula C113H10BF12La2N7O and bridging over the cage C-C bond between five- and six-membered rings are calculated. The inter-rotameric energetics is evaluated at the M06-2X/6-311G* similar to SDD level while the entropy term with the M06-2X/3-21G similar to SDD approach. The rotamer most-populated at room and higher temperatures has a structure in which both the nitrogen atom of the pyrrolidine ring and the dodecafluoro-subphthalocyanine moiety are inclined toward the five-membered ring belonging to the bridged-over C-C bond. The vibrational and electronic spectra are simulated and the latter spectrum agrees with the observed features. The calculated nanocarbon system is about the largest of its type computationally treated so far.
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
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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
ECS Journal of Solid State Science and Technology
ISSN
2162-8769
e-ISSN
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Volume of the periodical
9
Issue of the periodical within the volume
6
Country of publishing house
US - UNITED STATES
Number of pages
5
Pages from-to
061014
UT code for WoS article
000554506800001
EID of the result in the Scopus database
2-s2.0-85090389227