Calculations of the water-dimer encapsulations into C-84

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F16%3A10332111" target="_blank" >RIV/00216208:11310/16:10332111 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1080/1536383X.2015.1072515" target="_blank" >http://dx.doi.org/10.1080/1536383X.2015.1072515</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/1536383X.2015.1072515" target="_blank" >10.1080/1536383X.2015.1072515</a>

Result language
angličtina
Original language name
Calculations of the water-dimer encapsulations into C-84
Original language description
The water-dimer formation and its encapsulation into D-2(22)-C-84 and D-2d(23)-C-84 fullerenes is evaluated. The water-dimer populations are computed using the potential-energy change from the G3 theory and anharmonic partition functions from the MP2/AUG-cc-pVQZ approach. The encapsulation energetics is treated at the M06-2X/6-31++G** level and it is found that the water-dimer storage in C-84 is attractive, yielding an energy gain of more than 10 kcal mol(-1). This substantial encapsulation energy together with the computed temperature increase of the water-dimer population in the saturated steam suggests that the (H2O)(2)@C-84 endohedrals could be produced in a high-temperature/high-pressure approach similarly to encapsulation of rare gases in fullerenes.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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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)

Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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