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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/60460709:41330/17:74577 RIV/60461373:22810/17:43913258

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Projekt

—

Návaznosti

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

Rok uplatnění

2017

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

1146

Číslo periodika v rámci svazku

Neuvedeno

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

5

Strana od-do

198-202

Kód UT WoS článku

000406985800025

EID výsledku v databázi Scopus

2-s2.0-85020179687