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

Kód výsledku v 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>

Nalezeny alternativní kódy

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

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CB - Analytická chemie, separace

OECD FORD obor

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Projekt

—

Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název periodika

Journal of Molecular Structure

ISSN

0022-2860

e-ISSN

—

Svazek periodika

1076

Číslo periodika v rámci svazku

neuvedeno

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

4

Strana od-do

564-567

Kód UT WoS článku

000343613400073

EID výsledku v databázi Scopus

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