Interaction of the cesium cation with hexaethyl calix[6]arene hexaacetate: Extraction and DFT study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F15%3A43899447" target="_blank" >RIV/60461373:22340/15:43899447 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/60460709:41330/15:68298 RIV/60461373:22810/15:43899447

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.molliq.2015.05.016" target="_blank" >http://dx.doi.org/10.1016/j.molliq.2015.05.016</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molliq.2015.05.016" target="_blank" >10.1016/j.molliq.2015.05.016</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Interaction of the cesium cation with hexaethyl calix[6]arene hexaacetate: Extraction and DFT study

Popis výsledku v původním jazyce

On the basis of 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) occurring in the two-phase water-nitrobenzene system (1 = hexaethyl calix[6]arene hexaacetate; A- = picrate, aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log K-ex (1. Cs+, A(-)) = 6.8 +/- 0.1. Further, the very high 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+) = 8.7 +/- 0.1. Finally, applying quantum mechanical DFT calculations, the most probable structure of the proven 1. Cs+ cationic complex species was derived. In the resulting complex, the "central" cation Cs+ is bound by six very strong bonding interactions to the corresponding six oxygen atoms of the parent ligand 1. The interaction energy of the considered 1.Cs+ complex was found to be -308.0 kJ/mol, confirming th

Název v anglickém jazyce

Interaction of the cesium cation with hexaethyl calix[6]arene hexaacetate: Extraction and DFT study

Popis výsledku anglicky

On the basis of 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) occurring in the two-phase water-nitrobenzene system (1 = hexaethyl calix[6]arene hexaacetate; A- = picrate, aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log K-ex (1. Cs+, A(-)) = 6.8 +/- 0.1. Further, the very high 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+) = 8.7 +/- 0.1. Finally, applying quantum mechanical DFT calculations, the most probable structure of the proven 1. Cs+ cationic complex species was derived. In the resulting complex, the "central" cation Cs+ is bound by six very strong bonding interactions to the corresponding six oxygen atoms of the parent ligand 1. The interaction energy of the considered 1.Cs+ complex was found to be -308.0 kJ/mol, confirming th

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

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Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Journal of Molecular Liquids

ISSN

0167-7322

e-ISSN

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Svazek periodika

209

Číslo periodika v rámci svazku

neuvedeno

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

4

Strana od-do

134-137

Kód UT WoS článku

000359958500018

EID výsledku v databázi Scopus

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