Experimental and theoretical study on interaction of the barium cation with antamanide

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F14%3A43897070" target="_blank" >RIV/60461373:22340/14:43897070 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/60460709:41330/14:64645 RIV/60461373:22810/14:43897070

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.molstruc.2014.02.009" target="_blank" >http://dx.doi.org/10.1016/j.molstruc.2014.02.009</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molstruc.2014.02.009" target="_blank" >10.1016/j.molstruc.2014.02.009</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Experimental and theoretical study on interaction of the barium cation with antamanide

Popis výsledku v původním jazyce

By using extraction experiments and gamma-activity measurements, the extraction constant corresponding to the equilibrium Ba2+(aq) + 1.Sr2+(nb) reversible arrow 1.Ba2+(nb) + Sr2+(aq) occurring in the two-phase water-nitrobenzene system (1 = antamanide; aq = aqueous phase, nb = nitrobenzene phase) was determined as logK(ex) (Ba2+, 1.Sr2+) = 0.2 0.1. Further, the stability constant of the 1.Ba2+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 degrees C: log beta(nb) (1.Ba2+) = 8.8 +/- 0.2. Finally, applying quantum mechanical 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 bond 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 -964.9 kJ/mol, confirming the formation of this cationic species as well.

Název v anglickém jazyce

Experimental and theoretical study on interaction of the barium cation with antamanide

Popis výsledku anglicky

By using extraction experiments and gamma-activity measurements, the extraction constant corresponding to the equilibrium Ba2+(aq) + 1.Sr2+(nb) reversible arrow 1.Ba2+(nb) + Sr2+(aq) occurring in the two-phase water-nitrobenzene system (1 = antamanide; aq = aqueous phase, nb = nitrobenzene phase) was determined as logK(ex) (Ba2+, 1.Sr2+) = 0.2 0.1. Further, the stability constant of the 1.Ba2+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 degrees C: log beta(nb) (1.Ba2+) = 8.8 +/- 0.2. Finally, applying quantum mechanical 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 bond 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 -964.9 kJ/mol, confirming the formation of this cationic species as well.

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

1065

Číslo periodika v rámci svazku

neuvedeno

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

4

Strana od-do

61-64

Kód UT WoS článku

000335806200009

EID výsledku v databázi Scopus

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