Journal of the Iranian Chemical Society, ( ISI ), Volume (11), No (3), Year (2013-9) , Pages (599-606)

Title : ( A combined experimental and density functional theory study on the complexation ability of 15-crown-5 with Li+, Na+, K+, and NH4+ cations )

Authors: Glamhossein Ronagi , Iman Razavipanah , behjat deiminiat , fahime razghandi , esmat koohsaryan , ,

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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 1:1complexes were calculated from the computer fitting of the molar conductance–mole ratio data at various temperatures. The values of thermodynamic parameters (DH_c andDS_c) 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.

Keywords

Complexation process _ Conductometry _DFT study _ Liquid phase _ Gas phase
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@article{paperid:1041077,
author = {Ronagi, Glamhossein and Razavipanah, Iman and Deiminiat, Behjat and Razghandi, Fahime and Koohsaryan, Esmat and , },
title = {A combined experimental and density functional theory study on the complexation ability of 15-crown-5 with Li+, Na+, K+, and NH4+ cations},
journal = {Journal of the Iranian Chemical Society},
year = {2013},
volume = {11},
number = {3},
month = {September},
issn = {1735-207X},
pages = {599--606},
numpages = {7},
keywords = {Complexation process _ Conductometry _DFT study _ Liquid phase _ Gas phase},
}

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%0 Journal Article
%T A combined experimental and density functional theory study on the complexation ability of 15-crown-5 with Li+, Na+, K+, and NH4+ cations
%A Ronagi, Glamhossein
%A Razavipanah, Iman
%A Deiminiat, Behjat
%A Razghandi, Fahime
%A Koohsaryan, Esmat
%A ,
%J Journal of the Iranian Chemical Society
%@ 1735-207X
%D 2013

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