Experimental and theoretical study on complexation of the calcium cation with [Gly6]-antamanide

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F17%3A43913259" target="_blank" >RIV/60461373:22340/17:43913259 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/60460709:41330/17:74579 RIV/60461373:22810/17:43913259

Výsledek na webu

<a href="https://doi.org/10.1016/j.molliq.2017.05.031" target="_blank" >https://doi.org/10.1016/j.molliq.2017.05.031</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molliq.2017.05.031" target="_blank" >10.1016/j.molliq.2017.05.031</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Experimental and theoretical study on complexation of the calcium 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 Ca2 +(aq) + 1 ? Sr2 +(nb) ? 1 ? Ca2 + (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 (Ca2 +,1?Sr2 +) = 0.6 ? 0.1. Further, the stability constant of the 1?Ca2 + complex in nitrobenzene saturated with water was calculated for a temperature of 25°C: log ?nb (1 ? Ca2 +) = 10.2 ? 0.2. Finally, by using quantum chemical DFT calculations, the most probable structure of the cationic complex species 1 ? Ca2 + was derived. In the resulting complex, the ?central? cation Ca2 + 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 ? Ca2 + complex was found to be ? 1221.2 kJ/mol, confirming the formation of this cationic species as well.

Název v anglickém jazyce

Experimental and theoretical study on complexation of the calcium cation with [Gly6]-antamanide

Popis výsledku anglicky

On the basis of extraction experiments and ?-activity measurements, the extraction constant corresponding to the equilibrium Ca2 +(aq) + 1 ? Sr2 +(nb) ? 1 ? Ca2 + (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 (Ca2 +,1?Sr2 +) = 0.6 ? 0.1. Further, the stability constant of the 1?Ca2 + complex in nitrobenzene saturated with water was calculated for a temperature of 25°C: log ?nb (1 ? Ca2 +) = 10.2 ? 0.2. Finally, by using quantum chemical DFT calculations, the most probable structure of the cationic complex species 1 ? Ca2 + was derived. In the resulting complex, the ?central? cation Ca2 + 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 ? Ca2 + complex was found to be ? 1221.2 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 Liquids

ISSN

0167-7322

e-ISSN

—

Svazek periodika

242

Číslo periodika v rámci svazku

Neuvedeno

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

5

Strana od-do

423-427

Kód UT WoS článku

000412607300046

EID výsledku v databázi Scopus

2-s2.0-85024911138