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Structural Chemistry

, 22:1365 | Cite as

Syntheses, crystal, molecular structures, and solution studies of Cu(II), Co(II), and Zn(II) coordination compounds containing pyridine-2,6-dicarboxylic acid and 1,4-pyrazine-2,3-dicarboxylic acid: comparative computational studies of Cu(II) and Zn(II) complexes

  • M. Mirzaei
  • H. Eshtiagh-Hosseini
  • N. Alfi
  • H. Aghabozorg
  • J. Attar Gharamaleki
  • S. A. Beyramabadi
  • H. R. Khavasi
  • A. R. Salimi
  • A. Shokrollahi
  • R. Aghaei
  • E. Karami
Original Research

Abstract

Three new coordination compounds of Cu(II), Co(II), and Zn(II) based on different dicarboxylic acids formulated as (AcrH)[Cu(pydc)(pydcH)]·5H2O (1) (2a-4mpyH)2[M(pyzdc)2(H2O)2]·6H2O; M = Co(II) (2) and Zn(II) (3) have been synthesized and structurally characterized by elemental analyses, IR spectroscopy, and single crystal X-ray diffraction (where pydcH2 = pyridine-2,6-dicarboxylic acid; Acr = acridine; 2a-4mpy = 2-amino-4-methyl pyridine; pyzdcH2 = 1,4-pyrazin-2,3-dicarboxylic acid). In all cases, the metal centers have distorted octahedral coordination geometries. Through hydrogen bonding (such as O–H···O and N–H···O) and/or slipped or offset π–π stacking interactions, 3D supramolecular networks are constructed in these complexes. In the crystalline network, O–H···O hydrogen bonding create (H2O) n water clusters, so the hydrogen bond interactions play an important role in sustaining of the supramolecular solid-state architectures in compounds 13. The species in the solution media were studied by potentiometric method. The protonation constants of 2a-4mpy, 2-apy = 2-aminopyridine, pydc and pyzdc in aqueous solution, pydc and Acr in a 50% dioxane–50% water (v/v) solvent, as well as the equilibrium constants for three proton-transfer systems, pyzdc-2a-4mpy, pydc-2-apy, and pydc-Acr were calculated using potentiometrical method. The stoichiometry and stability of complexation during the first proton-transfer system with Cu2+, Co2+, and Zn2+ ions and also the second proton-transfer system with Fe3+ and Cr3+ ions in aqueous solution were investigated by potentiometric pH titration method, from point of comparison view of their behaviors in the solution state. The stoichiometry and stability of complexation of third system with Cu2+ and Zn2+, metal ions in 50% dioxane–50% water (v/v) solvent were also investigated by the cited method. The stoichiometry of the most complex species in solution were compared with corresponding crystalline metal ion complexes. Furthermore, DFT calculations have been carried out on the Cu(II) and Zn(II) complexes in the presence of pydcH2 and pyzdcH2 in order to better understanding of their molecular orbital structures of HOMO and LUMO.

Keywords

Pyridine-2,6-dicarboxylic acid 1,4-Pyrazine-2,3-dicarboxylic acid Acridine Coordination compound Crystal structures Solution studies DFT 

Notes

Acknowledgments

The authors express their appreciation to the Ferdowsi University of Mashhad for financial support of this research paper (Grant No. P/18 and P/355). We also thank to Chemical Engineering Research Center for providing the opportunity to conduct the TG analyses.

Supplementary material

11224_2011_9829_MOESM1_ESM.doc (5.1 mb)
Supplementary material 1 (DOC 5226 kb)

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Copyright information

© Springer Science+Business Media, LLC 2011

Authors and Affiliations

  • M. Mirzaei
    • 1
  • H. Eshtiagh-Hosseini
    • 1
  • N. Alfi
    • 1
  • H. Aghabozorg
    • 2
  • J. Attar Gharamaleki
    • 2
  • S. A. Beyramabadi
    • 3
  • H. R. Khavasi
    • 4
  • A. R. Salimi
    • 1
  • A. Shokrollahi
    • 5
  • R. Aghaei
    • 5
  • E. Karami
    • 5
  1. 1.Department of ChemistryFerdowsi University of MashhadMashhadIran
  2. 2.Faculty of ChemistryTarbiat Moallem UniversityTehranIran
  3. 3.Department of Chemistry, Faculty of ScienceIslamic Azad UniversityMashhadIran
  4. 4.Departement of ChemistryShahid Beheshti UniversityTehranIran
  5. 5.Department of ChemistryYasouj UniversityYasoujIran

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