Naslov
Combined structural investigation of complexation of alkali metal cations by calix[4]arene amide derivatives by NMR spectroscopy and MD simulations

Autori
Horvat, Gordan ; Frkanec, Leo ; Tomišić, Vladislav

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

Izvornik
Pharma NMR Conference : Application of NMR Spectroscopy in Pharmaceutical Industry : Programme and Book of Abstracts / Novak, Predrag ; Tomišić, Vladislav ; Bregović, Nikola - Zagreb : International Association of Physical Chemists (IAPC), 2015, 26-26

Skup
Pharma NMR Conference : Application of NMR Spectroscopy in Pharmaceutical Industry

Mjesto i datum
Rovinj, Hrvatska, 23.09.2015. - 25.09.2015

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
calixarene ; alkali metal cations ; complexation ; NMR ; MD simulations

Sažetak
Calixarene derivatives have been well known as versatile binders of cations, anions, and neutral molecules. The binding abilities of these macrocyclic compounds towards different species can be rather easily tuned by introducing the appropriate substituents at their lower and/or upper rim. We have synthesized several calix[4]arene lower-rim amide derivatives and studied complexation affinities of these ligands for alkali-metal cations by means of NMR and UV spectroscopies, as well as isothermal microcalorimetry in different organic solvents.1, 2 To get more detailed insight into the binding of cations and solvent molecules by the investigated calix[4]arenes, molecular dynamics simulations were also carried out. The obtained results were combined with those of NMR measurements in order to find out which of the structural factors govern the complexation process, e.g. the conformational changes in calixarene ligands induced by the cation binding and the cation coordination geometry. The solvation of ligand and complexes was also addressed, with particular emphasis on the specific interactions of solvent molecules with the free and complexed ligands in solution. References 1. G. Horvat, V. Stilinović, T. Hrenar, B. Kaitner, L. Frkanec, V. Tomišić, An Integrated approach (thermodynamic, structural, and computational) to the study of complexation of alkali-metal cations by a lower-rim calix[4]arene amide derivative in acetonitrile., Inorg. Chem. 51 (2012) 6264– 6278. 2. G. Horvat, V. Stilinović, B. Kaitner, L. Frkanec, V. Tomišić, The Effect of Specific Solvent-Solute Interactions on Complexation of Alkali-Metal Cations by a Lower-Rim Calix[4]arene Amide Derivative., Inorg. Chem. 52 (2013) 12702–12712. Acknowledgements: The work was funded by Croatian science foundation (SupraCAR: IP-2014- 09-7309).

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA