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

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>

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
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CB - Analytical chemistry, separation
OECD FORD branch
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Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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