A Computational Characterization of CH4@C60

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F24%3A10480706" target="_blank" >RIV/00216208:11310/24:10480706 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=KTYgCli3oP" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=KTYgCli3oP</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.3390/inorganics12030064" target="_blank" >10.3390/inorganics12030064</a>

Result language
angličtina
Original language name
A Computational Characterization of CH4@C60
Original language description
The recently synthetically prepared endohedral CH4@C(60) was characterized here using calculations-namely its structure, energetics, thermodynamics, and vibrational spectrum. The calculations were carried out with DFT (density-functional theory) methods, namely by the DFT M06-2X functional and MP2, as well as B2PLYPD advanced correlated, treatments with the standard 6-31++G** and 6-311++G** basis sets, corrected for the basis set superposition error evaluated using the approximative Boys-Bernardi counterpoise method. The symmetry of the endohedral obtained in the geometry optimizations was tetrahedral T. The energetics of CH4 encapsulation into C(60) was attractive (i.e., with a negative encapsulation-energy term), producing a substantial energy gain of -13.94 kcal/mol at the most advanced computational level, B2PLYPD/6-311++G**. The encapsulation equilibrium constants for CH4@C(60) were somewhat higher than previously found with the CO@C(60) system. For example at 500 K, the encapsulation equilibrium constant for CH4@C(60) had a value one order of magnitude larger than for CO@C(60). The encapsulation thermodynamic characteristics suggest that high-pressure and high-temperature synthesis could in principle also be possible for CH4@C(60).
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
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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