Interaction of the thallium cation with 1,3-alternate-25,27-bis(1-octyloxy)calix[4]arene-crown-6: Experimental and theoretical study

Kód výsledku v IS VaVaI

RIV/60461373:22340/13:43895048 - isvavai.cz

Nalezeny alternativní kódy

RIV/61389013:_____/13:00393887 RIV/60460709:41330/13:60888

Výsledek na webu

http://dx.doi.org/10.1016/j.molstruc.2013.03.025

DOI - Digital Object Identifier

10.1016/j.molstruc.2013.03.025

Jazyk výsledku

angličtina

Název v původním jazyce

Interaction of the thallium cation with 1,3-alternate-25,27-bis(1-octyloxy)calix[4]arene-crown-6: Experimental and theoretical study

Popis výsledku v původním jazyce

From extraction experiments and gama-activity measurements, the extraction constant corresponding to the equilibrium Tl+ (aq) + 1?Cs+ (nb) = 1?Tl+ (nb) + Cs+ (aq) taking place in the two-phase water-nitrobenzene system (1 = 1,3-alternate-25,27-bis(1-octyloxy)calix[4]arene-crown-6; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex (Tl+, 1?Cs+) = ?2.1 +- 0.1. Further, the stability constant of the 1?Tl+ complex in nitrobenzene saturated with water was calculated for a temperature of 25°C: log betanb(1?Tl+) = 11.6 +- 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structures A and B of the cationic complex species 1?Tl+, which are obviously in a dynamic equilibrium, were indicated. In both of these structures of the resulting 1?Tl+ complex, the "central" cation Tl+ is bound by eight strong bond interactions to six oxygen atoms from the 18-crown-6 moiety and to two carbons of the respective two benzene rings of the parent ligand 1 via cati

Název v anglickém jazyce

Interaction of the thallium cation with 1,3-alternate-25,27-bis(1-octyloxy)calix[4]arene-crown-6: Experimental and theoretical study

Popis výsledku anglicky

From extraction experiments and gama-activity measurements, the extraction constant corresponding to the equilibrium Tl+ (aq) + 1?Cs+ (nb) = 1?Tl+ (nb) + Cs+ (aq) taking place in the two-phase water-nitrobenzene system (1 = 1,3-alternate-25,27-bis(1-octyloxy)calix[4]arene-crown-6; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex (Tl+, 1?Cs+) = ?2.1 +- 0.1. Further, the stability constant of the 1?Tl+ complex in nitrobenzene saturated with water was calculated for a temperature of 25°C: log betanb(1?Tl+) = 11.6 +- 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structures A and B of the cationic complex species 1?Tl+, which are obviously in a dynamic equilibrium, were indicated. In both of these structures of the resulting 1?Tl+ complex, the "central" cation Tl+ is bound by eight strong bond interactions to six oxygen atoms from the 18-crown-6 moiety and to two carbons of the respective two benzene rings of the parent ligand 1 via cati

Druh

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

CEP obor

CB - Analytická chemie, separace

OECD FORD obor

—

Projekt

GA203/09/1478: Poloxamery a jejich modifikace - mechanismus micelace a gelace

Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2013

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

1042

Číslo periodika v rámci svazku

neuvedeno

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

5

Strana od-do

73-77

Kód UT WoS článku

000319711000010

EID výsledku v databázi Scopus

—