Interaction of the univalent thallium cation with antamanide: Experimental and theoretical study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F14%3A43897068" target="_blank" >RIV/60461373:22340/14:43897068 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/60460709:41330/14:64641 RIV/60461373:22810/14:43897068

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.molstruc.2014.01.089" target="_blank" >http://dx.doi.org/10.1016/j.molstruc.2014.01.089</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molstruc.2014.01.089" target="_blank" >10.1016/j.molstruc.2014.01.089</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Interaction of the univalent thallium cation with antamanide: Experimental and theoretical study

Popis výsledku v původním jazyce

On the basis of extraction experiments and gamma-activity measurements, the extraction constant corresponding to the equilibrium Tl+(aq) + 1.Na+(nb) double left right arrow 1.Tl+ (nb) + Ne(aq) occurring in the two-phase water-nitrobenzene system (1 = antamanide; aq = aqueous phase, nb = nitrobenzene phase) was determined as log K-ex, (Tl+, 1.Na+) = 0.7 +/- 0.1. Further, the stability constant of the 1,Tl+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 degrees C: logbeta(nb) (1.Tl+)= 4.5 +/- 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structure of the cationic complex species 1.Tl+. was derived. In the resulting complex, the "central" cation Tl+ is bound by four bond interactions tothe corresponding four carbonyl oxygen atoms of the parent ligand I. Besides, the whole 1.Tl+ complex structure is stabilized by two intramolecular hydrogen bonds. The interaction energy of the considered 1.Tl+ complex was found to be -3

Název v anglickém jazyce

Interaction of the univalent thallium cation with antamanide: Experimental and theoretical study

Popis výsledku anglicky

On the basis of extraction experiments and gamma-activity measurements, the extraction constant corresponding to the equilibrium Tl+(aq) + 1.Na+(nb) double left right arrow 1.Tl+ (nb) + Ne(aq) occurring in the two-phase water-nitrobenzene system (1 = antamanide; aq = aqueous phase, nb = nitrobenzene phase) was determined as log K-ex, (Tl+, 1.Na+) = 0.7 +/- 0.1. Further, the stability constant of the 1,Tl+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 degrees C: logbeta(nb) (1.Tl+)= 4.5 +/- 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structure of the cationic complex species 1.Tl+. was derived. In the resulting complex, the "central" cation Tl+ is bound by four bond interactions tothe corresponding four carbonyl oxygen atoms of the parent ligand I. Besides, the whole 1.Tl+ complex structure is stabilized by two intramolecular hydrogen bonds. The interaction energy of the considered 1.Tl+ complex was found to be -3

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

1064

Číslo periodika v rámci svazku

neuvedeno

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

4

Strana od-do

107-110

Kód UT WoS článku

000334082400016

EID výsledku v databázi Scopus

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