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

The result's identifiers

  • 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>

Alternative languages

  • 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

  • Czech description

Classification

  • 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

Result continuities

  • 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)

Others

  • Publication year

    2018

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Chemical Physics Letters

  • ISSN

    0009-2614

  • e-ISSN

  • Volume of the periodical

    695

  • Issue of the periodical within the volume

    March

  • Country of publishing house

    NL - THE KINGDOM OF THE NETHERLANDS

  • Number of pages

    4

  • Pages from-to

    245-248

  • UT code for WoS article

    000427386500039

  • EID of the result in the Scopus database

    2-s2.0-85042173104