

Complexation of manganese(II), cobalt(II), nickel(II) and copper(II) by a ligand derived from 1,2,4-triazole: Potentiometric studies and Density Functional Theory calculations
Ouassini Benali Baitich (1,*)








(1) Laboratoire d’Hydrométallurgie et Chimie Inorganique Moléculaire, Faculté de Chimie USTHB, BP32, El Alia, Bab Ezzouar, Algeria
(2) Laboratoire de Chimie Organique Appliquée, Faculté de Chimie, USTHB, BP32, El Alia, Bab Ezzouar, Algeria
(3) Laboratoire de Chimie Organique Appliquée, Faculté de Chimie, USTHB, BP32, El Alia, Bab Ezzouar, Algeria
(4) Laboratoire d’Hydrométallurgie et Chimie Inorganique Moléculaire, Faculté de Chimie USTHB, BP32, El Alia, Bab Ezzouar, Algeria
(5) Laboratoire d’Hydrométallurgie et Chimie Inorganique Moléculaire, Faculté de Chimie USTHB, BP32, El Alia, Bab Ezzouar, Algeria
(6) Laboratoire de Chimie Théorique Computationnelle et Photonique, Faculté de Chimie, USTHB, BP 32, El Alia, Bab Ezzouar, Algeria
(7) Laboratoire de Chimie Théorique Computationnelle et Photonique, Faculté de Chimie, USTHB, BP 32, El Alia, Bab Ezzouar, Algeria
(8) Laboratoire de Chimie Théorique Computationnelle et Photonique, Faculté de Chimie, USTHB, BP 32, El Alia, Bab Ezzouar, Algeria
(*) Corresponding Author
Received: 12 May 2013 | Accepted: 17 Jun 2013 | Published: 30 Sep 2013 | Issue Date: September 2013
Abstract
DFT calculations have been conducted to understand the conformational and tautomeric preference of 4-amino-5-(2-hydroyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione ligand. The results suggest that the thione tautomer is found to be the most stable form in the gas phase, which is in very good agreement with the FT-IR and crystallographic data. The protonation constants of the ligand and the stability constants of its complexes with Mn(II), Co(II), Ni(II) and Cu(II) have been determined by potentiometry in water-ethanol (90:10, v:v) mixture. The absolute pKa values of the ligand have been calculated using DFT method to complement and help the assignment of potentiometric data. DFT calculations have also been carried out for some metallic complexes species formed in solution in order to propose their most probable structures.

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European Journal of Chemistry
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DOI: 10.5155/eurjchem.4.3.285-291.827
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Synthesis and application of restricted access material-ion imprinted poly(allylthiourea) for selective separation of Cd2+ and humic acid exclusion
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DOI: 10.1016/j.reactfunctpolym.2018.11.007

[2]. Nadia Boceiri, Tayeb Benabdallah, Mohammed Hadj Youcef, Hasnia Reffas
Synthesis and Characterization of a Novel Series of Amphiphilic Mercapto-1,2,4-Triazole Schiff Base Ligands: Investigation of their Behavior in Hydro-Organic Solutions
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DOI: 10.1007/s11743-016-1811-1

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