European Journal of Chemistry 2013, 4(3), 285-291. doi:10.5155/eurjchem.4.3.285-291.827

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,*) , Nawel Lechani (2) , Maamar Hamdi (3) , Fahima Aklil (4) , Samia Khabouche (5) , Djaffar Kheffache (6) , Sofiane Moussi (7) , Ourida Ouamerali (8)

(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

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.

4_3_285_291

Keywords


Potentiometry; DFT calculations; Stability constants; 1,2,4-Triazole ligand; Dissociation constants; Thione-thiol tautomerism

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DOI: 10.5155/eurjchem.4.3.285-291.827

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How to cite


Baitich, O.; Lechani, N.; Hamdi, M.; Aklil, F.; Khabouche, S.; Kheffache, D.; Moussi, S.; Ouamerali, O. Eur. J. Chem. 2013, 4(3), 285-291. doi:10.5155/eurjchem.4.3.285-291.827
Baitich, O.; Lechani, N.; Hamdi, M.; Aklil, F.; Khabouche, S.; Kheffache, D.; Moussi, S.; Ouamerali, O. 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. Eur. J. Chem. 2013, 4(3), 285-291. doi:10.5155/eurjchem.4.3.285-291.827
Baitich, O., Lechani, N., Hamdi, M., Aklil, F., Khabouche, S., Kheffache, D., Moussi, S., & Ouamerali, O. (2013). 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. European Journal of Chemistry, 4(3), 285-291. doi:10.5155/eurjchem.4.3.285-291.827
Baitich, Ouassini, Nawel Lechani, Maamar Hamdi, Fahima Aklil, Samia Khabouche, Djaffar Kheffache, Sofiane Moussi, & Ourida Ouamerali. "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." European Journal of Chemistry [Online], 4.3 (2013): 285-291. Web. 19 Sep. 2019
Baitich, Ouassini, Lechani, Nawel, Hamdi, Maamar, Aklil, Fahima, Khabouche, Samia, Kheffache, Djaffar, Moussi, Sofiane, AND Ouamerali, Ourida. "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" European Journal of Chemistry [Online], Volume 4 Number 3 (30 September 2013)

DOI Link: https://doi.org/10.5155/eurjchem.4.3.285-291.827

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