Extraction and DFT study on complexation of the barium cation with [Gly6]-antamanide

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F17%3A43913258" target="_blank" >RIV/60461373:22340/17:43913258 - isvavai.cz</a>
Alternative codes found
RIV/60460709:41330/17:74577 RIV/60461373:22810/17:43913258
Result on the web
<a href="http://dx.doi.org/10.1016/j.molstruc.2017.05.082" target="_blank" >http://dx.doi.org/10.1016/j.molstruc.2017.05.082</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.molstruc.2017.05.082" target="_blank" >10.1016/j.molstruc.2017.05.082</a>

Result language
angličtina
Original language name
Extraction and DFT study on complexation of the barium cation with [Gly6]-antamanide
Original language description
On the basis of extraction experiments and ?-activity measurements, the extraction constant corresponding to the equilibrium Ba2+(aq) + 1?Sr2+(nb) ? 1?Ba2+ (nb) + Sr2+(aq) occurring in the two?phase water ? nitrobenzene system (1 = [Gly6]-antamanide; aq = aqueous phase, nb = nitrobenzene phase) was determined as log Kex (Ba2+,1?Sr2+) = 0.6 ? 0.1. Further, the stability constant of the 1?Ba2+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 °C: log ?nb (1?Ba2+) = 9.5 ? 0.2. Finally, by using quantum chemical DFT calculations, the most probable structure of the cationic complex species 1?Ba2+ was derived. In the resulting complex, the ?central? cation Ba2+ is bound by six bonding interactions to the corresponding six carbonyl oxygen atoms of the parent ligand 1. The interaction energy of the considered 1?Ba2+ complex was found to be ?943.5 kJ/mol, confirming the formation of this cationic species as well.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Project
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Continuities
S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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