Naslov
An Integrated approach to the study of complexation of alkali-metal cations by calix[4]arene amide derivative

Autori
Horvat, Gordan ; Stilinović, Vladimir ; Frkanec, Leo ; Kaitner, Branko ; Tomišić, Vladislav

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

Izvornik
11th Greta Pifat-Mrzljak International School of Biophysics : Book of Abstracts / Hozić, Amela ; Vuletić, Tomislav - Zagreb : Institut Ruđer Bošković ; Hrvatsko biofizičko društvo, 2012, 86-86

ISBN
978-953-6690-95-4

Skup
11th Greta Pifat-Mrzljak International School of Biophysics

Mjesto i datum
Primošten, Hrvatska, 30.09.2012. - 09.10.2012

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
kaliksareni ; kompleksiranje ; kationi alkalijskih metala ; mikrokalorimetrija ; molekulska dinamika
(calixarenes ; complexation ; alkali metal cations ; microcalorimetry ; molecular dynamics)

Sažetak
Complexation of alkali-metal cations by calix[4]arene derivative (L) in benzonitrile was studied by means of microcalorimetric titrations, molecular dynamics simulations and single-crystal X-ray diffraction. The inclusion of acetonitrile molecule in the calixarene hydrophobic cone was also studied using the same methods. The stability constants of the LiL+, NaL+, LiLMeCN+ and NaLMeCN+ complexes in benzonitrile were determined along with the enthalpies and entropies of complexation reactions. All investigated reactions were found to be enthalpy driven. In the case of LiL+ complex the inclusion of benzonitrile molecule in the calixarene cone was observed, and the corresponding molecular and crystal structures were determined. This finding was in accordance with the results of molecular dynamics simulation of LiL+ complex in benzonitrile.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

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