Combined structural investigation of complexation of alkali metal cations by calix[4]arene amide derivatives by NMR spectroscopy and MD simulations (CROSBI ID 636879)
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Podaci o odgovornosti
Horvat, Gordan ; Frkanec, Leo ; Tomišić, Vladislav
engleski
Combined structural investigation of complexation of alkali metal cations by calix[4]arene amide derivatives by NMR spectroscopy and MD simulations
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).
calixarene ; alkali metal cations ; complexation ; NMR ; MD simulations
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Podaci o prilogu
26-26.
2015.
objavljeno
Podaci o matičnoj publikaciji
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)
Podaci o skupu
Pharma NMR Conference : Application of NMR Spectroscopy in Pharmaceutical Industry
poster
23.09.2015-25.09.2015
Rovinj, Hrvatska