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Extraction and DFT study on interaction of the cesium cation with enniatin B

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22330%2F14%3A43897264" target="_blank" >RIV/60461373:22330/14:43897264 - isvavai.cz</a>

  • Alternative codes found

    RIV/60460709:41330/14:64660 RIV/60461373:22340/14:43897264 RIV/60461373:22810/14:43897264

  • Result on the web

    <a href="http://dx.doi.org/10.1016/j.molstruc.2014.07.072" target="_blank" >http://dx.doi.org/10.1016/j.molstruc.2014.07.072</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1016/j.molstruc.2014.07.072" target="_blank" >10.1016/j.molstruc.2014.07.072</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Extraction and DFT study on interaction of the cesium cation with enniatin B

  • Original language description

    By using extraction experiments and gamma-activity measurements, the extraction constant corresponding to the equilibrium Cs+(aq) + A(-)(aq)+ 1(nb)reversible arrow 1.Cs+(nb) + A(-)(nb) taking place in the two-phase water-nitrobenzene system (A(-) = picrate, I = enniatin B; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as logK(ex)(1.Cs+, A(-)) = 2.3 +/- 0.1. Further, the stability constant of the 1.Cs+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 degrees C: log beta(nb) (1.Cs+) = 4.2 +/- 0.1. Finally, applying quantum mechanical DFT calculations, the most probable structure of the cationic complex species 1.Cs+ was derived. In the resulting 1.Cs+ complex, which is most energetically favored, the "central" cation Cs+ is bound by nine bonding interactions to the corresponding nine oxygen atoms of the parent enniatin B ligand. The interaction energy of the considered complex 1.Cs+ was found to be -228.3 kJ/mol, confirming the formation of

  • 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

    2014

  • Confidentiality

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

Data specific for result type

  • Name of the periodical

    Journal of Molecular Structure

  • ISSN

    0022-2860

  • e-ISSN

  • Volume of the periodical

    1076

  • Issue of the periodical within the volume

    neuvedeno

  • Country of publishing house

    NL - THE KINGDOM OF THE NETHERLANDS

  • Number of pages

    4

  • Pages from-to

    564-567

  • UT code for WoS article

    000343613400073

  • EID of the result in the Scopus database