Abstract
The complexation processes among Li+, Na+, K+, and NH4 + cations with the macrocyclic ligand, 15-crown-5 (15C5) have been studied in acetonitrile–methanol binary mixtures at different temperatures using conductometric method. The stability constants of the resulting 1:1 complexes were calculated from the computer fitting of the molar conductance–mole ratio data at various temperatures. The values of thermodynamic parameters (\( \Updelta H_{\text{c}}^{^\circ } \) and \( \Updelta S_{\text{c}}^{^\circ } \)) for the formation of the complexes were obtained from temperature dependence of the stability constants of complexes using van’t Hoff plots. In addition, a theoretical study has been carried out using density functional theory to obtain the stability of the complexes and the geometrical structure of the 15C5 and its complexes with Li+, Na+, K+ and NH4 + cations in the gas phase. We compared the experimental data with those obtained by quantum chemistry calculations to investigate the effect of the solvent on complexation process.
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The authors acknowledge the support of this work by Ferdowsi University of Mashhad, Mashhad, Iran.
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Rounaghi, G.H., Razavipanah, I., Deiminiat, B. et al. A combined experimental and density functional theory study on the complexation ability of 15-crown-5 with Li+, Na+, K+, and NH4 + cations. J IRAN CHEM SOC 11, 599–606 (2014). https://doi.org/10.1007/s13738-013-0329-y
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DOI: https://doi.org/10.1007/s13738-013-0329-y