A COMBINED EXPERIMENTAL AND DENSITY FUNCTIONAL THEORY STUDY ON THE COMPLEXATION ABILITY OF 15-CROWN-5 WITHLI +, NA+, K+, AND NH4+ CATIONS

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ROUNAGHI GHOLAM HOSSEIN; RAZAVIPANAH IMAN; DEIMINIAT BEHJAT; RAZGHANDI FAHIMEH; KOOHSARIAN ESMAT; ABEDINZADEH NAJMEH

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Journal: JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS) Year:2014 | Volume:11 | Issue:3 Page(s): 599-606

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Title

A COMBINED EXPERIMENTAL AND DENSITY FUNCTIONAL THEORY STUDY ON THE COMPLEXATION ABILITY OF 15-CROWN-5 WITHLI +, NA+, K+, AND NH4+ CATIONS

Author(s)

Keywords

COMPLEXATION PROCESS

CONDUCTOMETRY

DFT STUDY

LIQUID PHASE

GAS PHASE

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.

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APA: Copy

ROUNAGHI, GHOLAM HOSSEIN, RAZAVIPANAH, IMAN, DEIMINIAT, BEHJAT, RAZGHANDI, FAHIMEH, KOOHSARIAN, ESMAT, & ABEDINZADEH, NAJMEH. (2014). A COMBINED EXPERIMENTAL AND DENSITY FUNCTIONAL THEORY STUDY ON THE COMPLEXATION ABILITY OF 15-CROWN-5 WITHLI ⁺, NA⁺, K⁺, AND NH₄⁺ CATIONS. JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS), 11(3), 599-606. SID. https://sid.ir/paper/282736/en

Vancouver: Copy

ROUNAGHI GHOLAM HOSSEIN, RAZAVIPANAH IMAN, DEIMINIAT BEHJAT, RAZGHANDI FAHIMEH, KOOHSARIAN ESMAT, ABEDINZADEH NAJMEH. A COMBINED EXPERIMENTAL AND DENSITY FUNCTIONAL THEORY STUDY ON THE COMPLEXATION ABILITY OF 15-CROWN-5 WITHLI ⁺, NA⁺, K⁺, AND NH₄⁺ CATIONS. JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS)[Internet]. 2014;11(3):599-606. Available from: https://sid.ir/paper/282736/en

IEEE: Copy

GHOLAM HOSSEIN ROUNAGHI, IMAN RAZAVIPANAH, BEHJAT DEIMINIAT, FAHIMEH RAZGHANDI, ESMAT KOOHSARIAN, and NAJMEH ABEDINZADEH, “A COMBINED EXPERIMENTAL AND DENSITY FUNCTIONAL THEORY STUDY ON THE COMPLEXATION ABILITY OF 15-CROWN-5 WITHLI ⁺, NA⁺, K⁺, AND NH₄⁺ CATIONS,” JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS), vol. 11, no. 3, pp. 599–606, 2014, [Online]. Available: https://sid.ir/paper/282736/en

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