Cyclic water-trimer encapsulation into D-2(22)-C-84 fullerene

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F18%3A10386215" target="_blank" >RIV/00216208:11310/18:10386215 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1016/j.cplett.2018.02.006" target="_blank" >https://doi.org/10.1016/j.cplett.2018.02.006</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cplett.2018.02.006" target="_blank" >10.1016/j.cplett.2018.02.006</a>

Result language
angličtina
Original language name
Cyclic water-trimer encapsulation into D-2(22)-C-84 fullerene
Original language description
The cyclic water-trimer encapsulations into D-2(22)-C-84 fullerene are evaluated. The encapsulation energy is computed at the M06-2X/6-31++ G** level and it is found that the trimer storage in C-84 yields the potential-energy gain of 10.4 kcal/mol. The encapsulated trimer can have two different forms, either the conformation known with the free gas-phase water trimer or the arrangement with the three nonhydrogen bonded H atoms on the same side of the O-O-O plane. The latter endohedral isomer is lower in the potential energy by 0.071 kcal/mol and forms about 57% of their equilibrium mixture at room temperature.
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
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OECD FORD branch
10403 - Physical chemistry

Project
<a href="/en/project/GAP208%2F10%2F1724" target="_blank" >GAP208/10/1724: Molecular simulation studies of structure and dynamics of ice surfaces in the presence of impurities and atmospheric pollutants</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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