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

Result code in 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>
Alternative codes found
RIV/60460709:41330/13:61049 RIV/60461373:22340/13:43894997
Result on the web
<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>

Result language
angličtina
Original language name
Interaction of the cesium cation with calix[4]arene-bis(t-octylbenzo-18-crown-6): extraction and DFT study
Original language description
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.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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Project
<a href="/en/project/GAP205%2F10%2F2280" target="_blank" >GAP205/10/2280: Photogeneration and charge transport in molecular semiconductors for organic photovoltaics</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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