Naslov
Thermodynamic and structural studies of the complexation of alkali-metal cations with calix[4]arene amide derivates in several organic solvents

Autori
Horvat, Gordan ; Barišić, Antun ; Rinkovec, Tamara ; Cindro, Nikola ; Frkanec, Leo ; Tomišić, Vladislav ;

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
26. Hrvatski skup kemičara i kemijskih inženjera s međunarodnim sudjelovanjem ; 4. Simpozij Vladimir Prelog : knjiga sažetaka / Galić, Nives ; Rogošić, Marko - Zagreb : Hrvatsko društvo kemijskih inženjera i tehnologa (HDKI), 2019, 157-157

ISBN
978-953-6894-67-3

Skup
26. hrvatski skup kemičara i kemijskih inženjera (26HSKIKI) ; 4. simpozij Vladimir Prelog

Mjesto i datum
Šibenik, Hrvatska, 09.04.2019. - 12.04.2019

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
calixarenes, alkali-metal cations, complexation
(kaliksareni, kationi alkalijskih metala, kompleksiranje)

Sažetak
Calixarenes comprising secondary- and tertiary- amide groups at the lower rim are known to be versatile receptors for alkali-metal cations in organic solvents.[1-3] Here we present the effect of solvent on the complexation reactions of the lower-rim calix[4]arene secondary and tertiary-amide derivatives 1, 2 and 3 (Figure 1) with alkali-metal cations. The complexation was explored by means of UV-Vis spectrophotometric and isothermal microcalorimetric titrations in N- methylformamide (NMF), N, N-dimethylformamide (DMF) and ethanol. The stability constants of the complexes, as well as the corresponding reaction Gibbs energies, enthalpies and entropies were determined from the obtained experimental data. Using the measured ligand solubilities and literature data for cation solvation thermodynamics, transfer Gibbs energies of all reactants and products were calculated. To get more detailed insight into the binding of cations and solvent molecules by the investigated calix[4]arenes, molecular dynamics simulations were carried out as well. Calixarene 1 specifically binds Na+ cation in all solvents examined. In NMF and DMF compounds 2 and 3 bind all alkali-metal cations, apart from Cs+, whereas in ethanol the binding of Li+, Na+ and K+ can be observed. In the course of molecular dynamics simulations the inclusion of solvent molecules was observed for all studied complexes.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

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