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Theoretical Study on the Protonation of Cucurbit[7]uril

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F13%3A43895838" target="_blank" >RIV/60461373:22340/13:43895838 - isvavai.cz</a>

  • Alternative codes found

    RIV/60460709:41330/13:60894

  • Result on the web

  • DOI - Digital Object Identifier

Alternative languages

  • Result language

    angličtina

  • Original language name

    Theoretical Study on the Protonation of Cucurbit[7]uril

  • Original language description

    By using quantum mechanical DFT calculations, the most probable structures of the cucurbit[7]uril center dot H3O+ and cucurbit[7]uril center dot(H3O+)(2) cationic complex species were derived. In these two complexes having a plane symmetry, each of the considered H3O+ cations is bound by relatively strong hydrogen bonds to the corresponding carbonyl oxygens of the parent cucurbit[7]uril macrocycle.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    CB - Analytical chemistry, separation

  • OECD FORD branch

Result continuities

  • Project

  • Continuities

    S - Specificky vyzkum na vysokych skolach

Others

  • Publication year

    2013

  • Confidentiality

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

Data specific for result type

  • Name of the periodical

    Acta Chimica Slovenica

  • ISSN

    1318-0207

  • e-ISSN

  • Volume of the periodical

    60

  • Issue of the periodical within the volume

    2

  • Country of publishing house

    SI - SLOVENIA

  • Number of pages

    4

  • Pages from-to

    416-419

  • UT code for WoS article

    000322040900023

  • EID of the result in the Scopus database