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Theoretical study on the complexation of the hexafluorophosphate, hexafluoroarsenate, and hexafluoroantimonate anions with dodecabenzylbambus[6] uril

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60460709%3A41330%2F20%3A85119" target="_blank" >RIV/60460709:41330/20:85119 - isvavai.cz</a>

  • Alternative codes found

    RIV/60461373:22340/20:43920608

  • Result on the web

    <a href="https://link.springer.com/article/10.1007/s00706-020-02569-7" target="_blank" >https://link.springer.com/article/10.1007/s00706-020-02569-7</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1007/s00706-020-02569-7" target="_blank" >10.1007/s00706-020-02569-7</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Theoretical study on the complexation of the hexafluorophosphate, hexafluoroarsenate, and hexafluoroantimonate anions with dodecabenzylbambus[6] uril

  • Original language description

    Applying quantum chemical calculations, the most likely conformations of the anionic complex species dodecabenzylbambus 6 uril-PF6-, dodecabenzylbambus 6 uril-AsF6-, and dodecabenzylbambus 6 uril-SbF6- were found. In all these complexes, the considered anions, incorporated in the ligand cavity, are bound by hydrogen bonds between methine hydrogen atoms on the convex face of glycoluril units of the dodecabenzylbambus 6 uril ligand and fluorine atoms of the respective central anion. Moreover, the interaction energies of the investigated three anionic complexes were calculated. The absolute values of these calculated energies increase in the series of SbF6- AsF6- PF6-.

  • 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

  • Continuities

    S - Specificky vyzkum na vysokych skolach

Others

  • Publication year

    2020

  • Confidentiality

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

Data specific for result type

  • Name of the periodical

    MONATSHEFTE FUR CHEMIE

  • ISSN

    0026-9247

  • e-ISSN

    1434-4475

  • Volume of the periodical

    151

  • Issue of the periodical within the volume

    3

  • Country of publishing house

    CZ - CZECH REPUBLIC

  • Number of pages

    7

  • Pages from-to

    369-375

  • UT code for WoS article

    000522023400001

  • EID of the result in the Scopus database

    2-s2.0-85082421259