Complexation of the strontium cation with a macrocyclic lactam receptor: Experimental and theoretical study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F16%3A43901622" target="_blank" >RIV/60461373:22340/16:43901622 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388955:_____/16:00462053 RIV/60460709:41330/16:71233

Výsledek na webu

<a href="http://www.sciencedirect.com/science/article/pii/S0167732215310734" target="_blank" >http://www.sciencedirect.com/science/article/pii/S0167732215310734</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molliq.2015.11.059" target="_blank" >10.1016/j.molliq.2015.11.059</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Complexation of the strontium cation with a macrocyclic lactam receptor: 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 Sr2+(aq) + 2A(-)(aq) + 1 (nb) reversible arrow 1.Sr2+ (nb) 2A(-)(nb) occurring in the two-phase water nitrobenzene system (A(-) = picrate, 1 = macrocyclic lactam receptor see Scheme 1; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log K-ex (1.Sr2+ + 2A(-)) = 4.0 +/- 0.1. Further, the stability constant of the 1.Sr2+ cationic complex in nitrobenzene saturated with water was calculated for a temperature of 25 degrees C: log beta(nb) (1.Sr2+) = 5.1 0.1. Finally, applying quantum mechanical DFT calculations, the most probable structure of the cationic complex species 1.Sr2+ was derived. In the resulting complex, which is most energetically favored, the "central" cation Sr2+ is bound by five bonding interactions to two ethereal oxygen atoms and two carbonyl oxygens, as well as to one carbon atom of the corresponding benzene ring of the parent macrocyclic lactam receptor 1 via cation-pi interaction.

Název v anglickém jazyce

Complexation of the strontium cation with a macrocyclic lactam receptor: Experimental and theoretical study

Popis výsledku anglicky

On the basis of extraction experiments and gamma-activity measurements, the extraction constant corresponding to the equilibrium Sr2+(aq) + 2A(-)(aq) + 1 (nb) reversible arrow 1.Sr2+ (nb) 2A(-)(nb) occurring in the two-phase water nitrobenzene system (A(-) = picrate, 1 = macrocyclic lactam receptor see Scheme 1; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log K-ex (1.Sr2+ + 2A(-)) = 4.0 +/- 0.1. Further, the stability constant of the 1.Sr2+ cationic complex in nitrobenzene saturated with water was calculated for a temperature of 25 degrees C: log beta(nb) (1.Sr2+) = 5.1 0.1. Finally, applying quantum mechanical DFT calculations, the most probable structure of the cationic complex species 1.Sr2+ was derived. In the resulting complex, which is most energetically favored, the "central" cation Sr2+ is bound by five bonding interactions to two ethereal oxygen atoms and two carbonyl oxygens, as well as to one carbon atom of the corresponding benzene ring of the parent macrocyclic lactam receptor 1 via cation-pi interaction.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CB - Analytická chemie, separace

OECD FORD obor

—

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2016

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

214

Číslo periodika v rámci svazku

neuvedeno

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

4

Strana od-do

171-174

Kód UT WoS článku

000371650800023

EID výsledku v databázi Scopus

2-s2.0-84950238606