New nitrogen-donor pyrazole ligands for excellent liquid–liquid extraction of Fe2+ ions from aqueous solution, with theoretical study

New nitrogen-donor pyrazole ligands for excellent liquid–liquid extraction of Fe2+ ions from... New N-donor pyrazole derivatives L 1 –L 6 were prepared by monoalkylation, by simple and easy condensation of one equivalent of 1-(hydroxymethyl)-3,5-dimethylpyrazole and one equivalent of an appropriate primary amine. The compounds were used to extract different metal ions. Their capacity in extraction of Cu2+, Cd2+, Pb2+, Co2+, Ni2+, Zn2+, and Fe2+ was determined by measurement, by atomic absorption, of percentage extraction of the cation at pH 7. All the ligands tested extract these metals with different efficiency: efficiency of L 2 was 99 % for Fe2+ and 29 % for Zn; efficiency of L 4 was 24 % for Cu2+ and Cd2+ and 19 % for Pb2+. The geometries were optimized, the energies, spatial distributions, energies of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), the difference between these (E LUMO − E HOMO), known as energy band gap (ΔE), bond lengths, charges on the atoms, and electrostatic potential were then calculated. The molecule with smallest value of ΔE is the most reactive (least stable) and correlation proves that the efficiency of extraction of Fe2+ increases as molecular stability decreases. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Research on Chemical Intermediates Springer Journals

New nitrogen-donor pyrazole ligands for excellent liquid–liquid extraction of Fe2+ ions from aqueous solution, with theoretical study

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Publisher
Springer Netherlands
Copyright
Copyright © 2013 by Springer Science+Business Media Dordrecht
Subject
Chemistry; Catalysis; Physical Chemistry; Inorganic Chemistry
ISSN
0922-6168
eISSN
1568-5675
D.O.I.
10.1007/s11164-013-1435-2
Publisher site
See Article on Publisher Site

Abstract

New N-donor pyrazole derivatives L 1 –L 6 were prepared by monoalkylation, by simple and easy condensation of one equivalent of 1-(hydroxymethyl)-3,5-dimethylpyrazole and one equivalent of an appropriate primary amine. The compounds were used to extract different metal ions. Their capacity in extraction of Cu2+, Cd2+, Pb2+, Co2+, Ni2+, Zn2+, and Fe2+ was determined by measurement, by atomic absorption, of percentage extraction of the cation at pH 7. All the ligands tested extract these metals with different efficiency: efficiency of L 2 was 99 % for Fe2+ and 29 % for Zn; efficiency of L 4 was 24 % for Cu2+ and Cd2+ and 19 % for Pb2+. The geometries were optimized, the energies, spatial distributions, energies of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), the difference between these (E LUMO − E HOMO), known as energy band gap (ΔE), bond lengths, charges on the atoms, and electrostatic potential were then calculated. The molecule with smallest value of ΔE is the most reactive (least stable) and correlation proves that the efficiency of extraction of Fe2+ increases as molecular stability decreases.

Journal

Research on Chemical IntermediatesSpringer Journals

Published: Oct 22, 2013

References

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