A computational characterization of H2O2@C60

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F22%3A10454227" target="_blank" >RIV/00216208:11310/22:10454227 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=jZdn~2_k4C" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=jZdn~2_k4C</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/1536383X.2021.1929192" target="_blank" >10.1080/1536383X.2021.1929192</a>

Result language
angličtina
Original language name
A computational characterization of H2O2@C60
Original language description
The hydrogen-peroxide encapsulation into C(60) is evaluated using the DFT (M06-2X) and B2PLYPD as well MP2 calculations in the standard 6-31++G** and 6-311++G** basis sets. The H2O2 encapsulation is attractive, yielding an energy gain of about 12 kcal/mol. Such substantial encapsulation energy could allow for the high-temperature and high pressure synthesis (originally used for encapsulation of rare gases in fullerenes) of H2O2@C(60) which has otherwise been observed only in a form of encapsulation into an open-cage C(60) derivative. The calculated structural characteristics and IR vibrational spectrum are presented, too.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry

Project
<a href="/en/project/EF15_003%2F0000417" target="_blank" >EF15_003/0000417: Center for Advanced Materials: Design, Synthesis, and Applications</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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