Synthesis and characterization of a heptadentate (N4O3) schiff base ligand and associated La(ІІІ), Sm(III) AND Gd(III) complexes, and a theoretical study

  • Sadegh Salehzadeh Faculty of Chemistry, Bu-Ali Sina University, Hamedan, Iran
  • Mehdi Bayat Faculty of Chemistry, Bu-Ali Sina University, Hamedan, Iran
  • Leila Davoodi Faculty of Chemistry, Bu-Ali Sina University, Hamedan, Iran
  • Reza Golbedaghi Faculty of Chemistry, Bu-Ali Sina University, Hamedan, Iran
  • Vida Izadkhah Islamic Azad University, Hamedan Branch, Iran
Keywords: Ab initio, Heptadentate ligands, Lanthanide ions, Schiff base complexes

Abstract

A new symmetrical potentially heptadentate (N4O3) Schiff base ligand    {N[CH2CH2CH2N=CH(2-OH-5-BrC6H3)]3} (H3L6) and associated neutral Gd(III), La(III) and Sm(III) complexes, were synthesized. The new compounds were characterized by IR spectroscopy, elemental analysis and mass spectrometry in all cases and in the case of ligand also with NMR spectroscopy. The relative capability of H3L6 to encapsulate a lanthanide ion, herein La(III), has been theoretically studied by ab initio restricted Hartree-Fock (RHF) and DFT (B3LYP) methods. The calculation confirmed that the H3L6 ligand can effectively encapsulate a lanthanide ion and enforce a seven-coordinate geometry.

KEY WORDS:Ab initio, Heptadentate ligands, Lanthanide ions, Schiff base complexes


Bull. Chem. Soc. Ethiop. 2010, 24(1), 59-66.

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eISSN: 1726-801X
print ISSN: 1011-3924