Interaction of the cesium cation with calix[4]arene-bis(t-octylbenzo-18-crown-6): extraction and DFT study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F13%3A00384348" target="_blank" >RIV/61389013:_____/13:00384348 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/60460709:41330/13:61049 RIV/60461373:22340/13:43894997

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.molstruc.2012.07.049" target="_blank" >http://dx.doi.org/10.1016/j.molstruc.2012.07.049</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molstruc.2012.07.049" target="_blank" >10.1016/j.molstruc.2012.07.049</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Interaction of the cesium cation with calix[4]arene-bis(t-octylbenzo-18-crown-6): extraction and DFT study

Popis výsledku v původním jazyce

From extraction experiments and ?-activity measurements, the extraction constant corresponding to the equilibrium Cs+ (aq) + I- (aq) + 1 (org) reversible arrow 1.Cs+ (org) + I- (org) taking place in the two-phase water-phenyltrifluoromethyl sulfone (abbrev. FS 13) system (1 = calix[4]arene-bis(t-octylbenzo-18-crown-6); aq = aqueous phase, org = FS 13 phase) was evaluated as log Kex (1.Cs+, I-) = 2.1 0.1. Further, the stability constant of the 1.Cs+ complex in FS 13 saturated with water was calculated for a temperature of 25 °C: log ?org (1.Cs+) = 9.9 0.1. Finally, by using quantum mechanical DFT calculations, the most probable structure of the cationic complex species 1.Cs+ was derived. In the resulting 1.Cs+ complex, the "central" cation Cs+ is boundby eight bond interactions to six oxygen atoms of the respective 18-crown-6 moiety and to two carbons of the corresponding two benzene rings of the parent ligand 1 via cation?? interaction.

Název v anglickém jazyce

Interaction of the cesium cation with calix[4]arene-bis(t-octylbenzo-18-crown-6): extraction and DFT study

Popis výsledku anglicky

From extraction experiments and ?-activity measurements, the extraction constant corresponding to the equilibrium Cs+ (aq) + I- (aq) + 1 (org) reversible arrow 1.Cs+ (org) + I- (org) taking place in the two-phase water-phenyltrifluoromethyl sulfone (abbrev. FS 13) system (1 = calix[4]arene-bis(t-octylbenzo-18-crown-6); aq = aqueous phase, org = FS 13 phase) was evaluated as log Kex (1.Cs+, I-) = 2.1 0.1. Further, the stability constant of the 1.Cs+ complex in FS 13 saturated with water was calculated for a temperature of 25 °C: log ?org (1.Cs+) = 9.9 0.1. Finally, by using quantum mechanical DFT calculations, the most probable structure of the cationic complex species 1.Cs+ was derived. In the resulting 1.Cs+ complex, the "central" cation Cs+ is boundby eight bond interactions to six oxygen atoms of the respective 18-crown-6 moiety and to two carbons of the corresponding two benzene rings of the parent ligand 1 via cation?? interaction.

Druh

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

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

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Projekt

<a href="/cs/project/GAP205%2F10%2F2280" target="_blank" >GAP205/10/2280: Fotogenerace a transport náboje v molekulárních polovodičích pro organickou fotovoltaiku</a><br>

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

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

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Svazek periodika

1033

Číslo periodika v rámci svazku

6 February

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

5

Strana od-do

14-18

Kód UT WoS článku

000312965800003

EID výsledku v databázi Scopus

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