Paper Information

Journal:   JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS)   JUNE 2014 , Volume 11 , Number 3; Page(s) 599 To 606.
 
Paper:  A COMBINED EXPERIMENTAL AND DENSITY FUNCTIONAL THEORY STUDY ON THE COMPLEXATION ABILITY OF 15-CROWN-5 WITHLI +, NA+, K+, AND NH4+ CATIONS
 
Author(s):  ROUNAGHI GHOLAM HOSSEIN*, RAZAVIPANAH IMAN, DEIMINIAT BEHJAT, RAZGHANDI FAHIMEH, KOOHSARIAN ESMAT, ABEDINZADEH NAJMEH
 
* DEPARTMENT OF CHEMISTRY, FACULTY OF SCIENCES, FERDOWSI UNIVERSITY OF MASHHAD, MASHHAD, IRAN
 
Abstract: 

The complexation processes among Li+, Na+, K+, and NH4o+o 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 (\unicodex0394H?cand\unicodex0394S?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 NH4o+o 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.

 
Keyword(s): COMPLEXATION PROCESS, CONDUCTOMETRY, DFT STUDY, LIQUID PHASE, GAS PHASE
 
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