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A combined experimental and density functional theory study on the complexation ability of 15-crown-5 with Li$^{+}$, Na$^{+}$, K$^{+}$, and NH$_{4}$ $^{+}$ cations

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A combined experimental and density functional theory study on the complexation ability of 15-crown-5 with Li$^{+}$, Na$^{+}$, K$^{+}$, and NH$_{4}$ $^{+}$ cations

Content Provider	Springer Nature Link
Author	Deiminiat, Behjat Rounaghi, Gholam Hossein Razavipanah, Iman Razghandi, Fahimeh Abedinzadeh, Najmeh Koohsarian, Esmat
Copyright Year	2013
Abstract	The complexation processes among Li$^{+}$, Na$^{+}$, K$^{+}$, and NH$_{4}$ $^{+}$ 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 ( $$ Δ H_{\text{c}}^{^\circ } $$ and $$ Δ S_{\text{c}}^{^\circ } $$ ) 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 NH$_{4}$ $^{+}$ 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.
Starting Page	599
Ending Page	606
Page Count	8
File Format	PDF
ISSN	1735207X
Journal	Journal of the Iranian Chemical Society
Volume Number	11
Issue Number	3
e-ISSN	17352428
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2013-09-04
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Analytical Chemistry Conductometry Physical Chemistry DFT study Biochemistry Complexation process Liquid phase Gas phase Inorganic Chemistry Organic Chemistry
Content Type	Text
Resource Type	Article
Subject	Chemistry

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