2026-06-10T03:41:37Z https://www.eurjchem.com/index.php/eurjchem/oai

oai:ojs.www.eurjchem.com:article/827 2013-09-30T04:22:07Z eurjchem:ART driver

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 Baitich, Ouassini Benali Lechani, Nawel Hamdi, Maamar Aklil, Fahima Khabouche, Samia Kheffache, Djaffar Moussi, Sofiane Ouamerali, Ourida Potentiometry DFT calculations Stability constants 1 2 4-Triazole ligand Dissociation constants Thione-thiol tautomerism 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. Atlanta Publishing House LLC 2013-09-30 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf https://www.eurjchem.com/index.php/eurjchem/article/view/827 10.5155/eurjchem.4.3.285-291.827 European Journal of Chemistry; Vol. 4 No. 3 (2013): September 2013; 285-291 2153-2257 2153-2249 eng https://www.eurjchem.com/index.php/eurjchem/article/view/827/PDF