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Theoretical study on complexation of the perchlorate, permanganate, pertechnate and perrhenate 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%2F60461373%3A22340%2F17%3A43903872" target="_blank" >RIV/60461373:22340/17:43903872 - isvavai.cz</a>

  • Alternative codes found

    RIV/60460709:41330/17:74576 RIV/60461373:22810/17:43903872

  • Result on the web

    <a href="http://www.tandfonline.com/doi/full/10.1080/00268976.2017.1299235" target="_blank" >http://www.tandfonline.com/doi/full/10.1080/00268976.2017.1299235</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1080/00268976.2017.1299235" target="_blank" >10.1080/00268976.2017.1299235</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Theoretical study on complexation of the perchlorate, permanganate, pertechnate and perrhenate anions with dodecabenzylbambus[6]uril

  • Original language description

    By using quantum chemical calculations, the most probable structures of the anionic complex species dodecabenzylbambus[6]uril?ClO4?, dodecabenzylbambus[6]uril?MnO4?, dodecabenzylbambus[6]uril?TcO4? and dodecabenzylbambus[6]uril?ReO4? were derived. In these four complexes, each of the considered anions, included in the macrocyclic cavity, is bound by 12 weak hydrogen bonds between methine hydrogen atoms on the convex face of glycoluril units and the respective anion. Further, the corresponding interaction energies of the investigated four anionic complexes were calculated; the absolute values of these calculated energies increase in the series of ReO4? &lt; TcO4? &lt; MnO4? &lt; ClO4?.

  • 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<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Others

  • Publication year

    2017

  • Confidentiality

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

Data specific for result type

  • Name of the periodical

    Molecular Physics

  • ISSN

    0026-8976

  • e-ISSN

  • Volume of the periodical

    115

  • Issue of the periodical within the volume

    3

  • Country of publishing house

    GB - UNITED KINGDOM

  • Number of pages

    8

  • Pages from-to

    1467-1474

  • UT code for WoS article

    000402045600003

  • EID of the result in the Scopus database

    2-s2.0-85019257923