NDLI: 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

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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

Content Provider	Springer Nature Link
Author	Mirzaei, M. Eshtiagh Hosseini, H. Alfi, N. Aghabozorg, H. Gharamaleki, J. Attar Beyramabadi, S. A. Khavasi, H. R. Salimi, A. R. Shokrollahi, A. Aghaei, R. Karami, E.
Copyright Year	2011
Abstract	Three new coordination compounds of Cu(II), Co(II), and Zn(II) based on different dicarboxylic acids formulated as (AcrH)[Cu(pydc)(pydcH)]·5H$_{2}$O (1) (2a-4mpyH)$_{2}$[M(pyzdc)$_{2}$(H$_{2}$O)$_{2}$]·6H$_{2}$O; 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 pydcH$_{2}$ = pyridine-2,6-dicarboxylic acid; Acr = acridine; 2a-4mpy = 2-amino-4-methyl pyridine; pyzdcH$_{2}$ = 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 (H$_{2}$O)$_{ n }$ water clusters, so the hydrogen bond interactions play an important role in sustaining of the supramolecular solid-state architectures in compounds 1–3. 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 Cu$^{2+}$, Co$^{2+}$, and Zn$^{2+}$ ions and also the second proton-transfer system with Fe$^{3+}$ and Cr$^{3+}$ 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 Cu$^{2+}$ and Zn$^{2+}$, 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 pydcH$_{2}$ and pyzdcH$_{2}$ in order to better understanding of their molecular orbital structures of HOMO and LUMO.
Starting Page	1365
Ending Page	1377
Page Count	13
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	22
Issue Number	6
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2011-07-12
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Pyridine-2,6-dicarboxylic acid 1,4-Pyrazine-2,3-dicarboxylic acid Acridine Coordination compound Crystal structures Solution studies DFT Theoretical and Computational Chemistry Physical Chemistry Computer Applications in Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

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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

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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

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