Abdelilah Takfaoui

Selective Liquid-Liquid Extraction of Fe(II) and Cd(II) Using N,N’-Pyrazole Bidentate Ligands with Theoretical Study Investigations

Five bidentate pyrazole ligands L1–L5 have been prepared in good yield by condensation of one equivalent of 3,5-dimethyl-1H-pyrazol-1-yl)methanol 1 and 1H-pyrazol-1-yl) methanol 2 with one equivalent of starting material pyrazole derivatives, in refluxed acetonitrile during 4 hours. These compounds were used for extracting different metal ions from aqueous solution using liquid-liquid extraction methodology. The preliminary results show that the new materials present high extraction affinity toward iron and cadmium; for example the compounds L2 and L4 gave a high extraction rate with Fe(II) about 86.03% and 61.55%, respectively, compounds L1 and L5 gave a good extractive affinity for Cd(II) about 56.66% and 42.00%, respectively. For mechanistic discussions a theoretical study has been reported.

In vitro screening, homology modeling and molecular docking studies of some pyrazole and imidazole derivatives

A series of synthesized compounds based on pyrazole and imidazole skeletons prepared by palladium catalysts via a one-pot reaction was screened to determine their inhibitory potency against the pathogen fungus Fusarium oxysporum f.sp. albedinis (F.o.a) and four bacteria strains namely Micrococcus luteus, Bacillus subtilis, Staphylococcus aureus and Escherichia coli. The obtained result showed that these compounds exhibit an efficiency antifungal action. Whereas, they showed a very weak antibacterial activity. The structure-activity relationship (SAR) Analysis and lipophilicity study demonstrates the presence of a strong relation between the structure of the ligands and the antifungal activity. On the other hand, a homology modeling and molecular docking study was carried out on the most active compounds against F.o.a fungus, in order to understand and determine the molecular interactions taking place between the ligand and the corresponding receptor of the studied target.

High liquid–liquid extraction selectivity of Fe(II) and Pb(II) with TD-DFT theoretical calculations of long chain acid pyrazole- and triazole-based ligands

Abstract A sensitive and selective liquid–liquid extraction is carried out using four new ligands L1–L4 as chelating agents for extraction of heavy metals from aqueous solution. Their capacities extraction of Fe2+, Cu2+, Cd2+, Pb2+, Co2+, Zn2+, and Ni2+ were determined by atomic absorption measurement. The high extractive affinity for Fe(II) is 97.28% (L2) and for Pb(II) is about 91.62% (L3). The effects of pH and ligand concentration upon extraction capability were investigated. The results revealed that the extraction of Fe(II) dependents on the pH with maximum in the pH range of 6–7. A back-extraction of Fe(II) and Pb(II) extracted with L3 leads us to recover for Fe(II) 92.12% (using H2SO4) and for Pb(II) 85.66% (using HNO3). The TD-DFT theoretical calculation has been reported.