%0 Journal Article %1 ISI:000299616400021 %A Mirzaei, M. %A Eshtiagh-Hosseini, H. %A Alfi, N. %A Aghabozorg, H. %A Gharamaleki, J. Attar %A Beyramabadi, S. A. %A Khavasi, H. R. %A Salimi, A. R. %A Shokrollahi, A. %A Aghaei, R. %A Karami, E. %C 233 SPRING ST, NEW YORK, NY 10013 USA %D 2011 %I SPRINGER/PLENUM PUBLISHERS %J STRUCTURAL CHEMISTRY %K 1,4-Pyrazine2,3-dicarboxylic Acridine; Coordination Crystal DFT} Solution acid; compound; structures; studies; {Pyridine-2,6-dicarboxylic %N 6 %P 1365-1377 %R 10.1007/s11224-011-9829-5 %T 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 %V 22 %X Three new coordination compounds of Cu(II), Co(II), and Zn(II) based on different dicarboxylic acids formulated as (AcrH)Cu(pydc)(pydcH)center dot 5H(2)O (1) (2a-4mpyH)(2)M(pyzdc)(2)(H(2)O)(2)center dot 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 = 2amino- 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 center dot center dot center dot O and N-H center dot center dot center dot O) and/or slipped or offset p-p stacking interactions, 3D supramolecular networks are constructed in these complexes. In the crystalline network, O-H center dot center dot center dot 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.

@article{ISI:000299616400021, abstract = {{Three new coordination compounds of Cu(II), Co(II), and Zn(II) based on different dicarboxylic acids formulated as (AcrH){[}Cu(pydc)(pydcH)]center dot 5H(2)O (1) (2a-4mpyH)(2){[}M(pyzdc)(2)(H(2)O)(2)]center dot 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 = 2amino- 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 center dot center dot center dot O and N-H center dot center dot center dot O) and/or slipped or offset p-p stacking interactions, 3D supramolecular networks are constructed in these complexes. In the crystalline network, O-H center dot center dot center dot 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.}}, added-at = {2017-05-10T15:29:29.000+0200}, address = {{233 SPRING ST, NEW YORK, NY 10013 USA}}, affiliation = {{Mirzaei, M (Reprint Author), Ferdowsi Univ Mashhad, Dept Chem, Mashhad 917751436, Iran. Mirzaei, M.; Eshtiagh-Hosseini, H.; Alfi, N.; Salimi, A. R., Ferdowsi Univ Mashhad, Dept Chem, Mashhad 917751436, Iran. Aghabozorg, H.; Gharamaleki, J. Attar, Tarbiat Moallem Univ, Fac Chem, Tehran, Iran. Beyramabadi, S. A., Islamic Azad Univ, Mashhad Branch, Fac Sci, Dept Chem, Mashhad, Iran. Shokrollahi, A.; Aghaei, R.; Karami, E., Univ Yasuj, Dept Chem, Yasuj, Iran. Khavasi, H. R., Shahid Beheshti Univ, Dept Chem, Tehran 1983963113, Iran.}}, author = {Mirzaei, M. and Eshtiagh-Hosseini, H. and Alfi, N. and Aghabozorg, H. and Gharamaleki, J. Attar and Beyramabadi, S. A. and Khavasi, H. R. and Salimi, A. R. and Shokrollahi, A. and Aghaei, R. and Karami, E.}, author-email = {{mirzaeesh@ferdowsi.um.ac.ir heshtiagh@ferdowsi.um.ac.ir}}, biburl = {https://www.bibsonomy.org/bibtex/283d78840230ac73b202603a81a27fcba/hkhavasi}, cited-references = {{Aghabozorg H, 2008, J IRAN CHEM SOC, V5, P184. Aghabozorg H, 2010, J IRAN CHEM SOC, V72, P89. Aghabozorg H., 2008, POLISH J CHEM, V82, P487. Aghabozorg H, 2008, J CHEM CRYSTALLOGR, V38, P645, DOI 10.1007/s10870-008-9363-5. Aghabozorg H, 2007, ACTA CRYSTALLOGR E, V63, pM2921, DOI 10.1107/S1600536807055468. 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Yesilel OZ, 2009, POLYHEDRON, V28, P437, DOI 10.1016/j.poly.2008.11.044. Yin H, 2007, POLYHEDRON, V26, P3103, DOI 10.1016/j.poly.2007.02.011.}}, doc-delivery-number = {{883EI}}, doi = {{10.1007/s11224-011-9829-5}}, funding-acknowledgement = {{Ferdowsi University of Mashhad {[}P/18, P/355]}}, funding-text = {{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.}}, interhash = {94e55f7c0d86f7230e2f4aa9d9460f69}, intrahash = {83d78840230ac73b202603a81a27fcba}, issn = {{1040-0400}}, journal = {{STRUCTURAL CHEMISTRY}}, journal-iso = {{Struct. Chem.}}, keywords = {1,4-Pyrazine2,3-dicarboxylic Acridine; Coordination Crystal DFT} Solution acid; compound; structures; studies; {Pyridine-2,6-dicarboxylic}, keywords-plus = {{PROTON-TRANSFER COMPOUND; DIPICOLINIC ACID; THERMAL-PROPERTIES; BUILDING-BLOCKS; METAL-COMPLEXES; HYDROGEN; HEXAHYDRATE; MONOHYDRATE; FRAMEWORKS; 2-AMINOPYRIDINE}}, language = {{English}}, month = {{DEC}}, number = {{6}}, number-of-cited-references = {{63}}, orcid-numbers = {{Mirzaei, Masoud/0000-0002-7256-4601 Salimi, Alireza/0000-0003-0413-2185}}, pages = {{1365-1377}}, publisher = {{SPRINGER/PLENUM PUBLISHERS}}, research-areas = {{Chemistry; Crystallography}}, researcherid-numbers = {{Mirzaei, Masoud/L-8488-2013 Salimi, Alireza/A-3942-2017}}, times-cited = {{9}}, timestamp = {2017-05-10T15:29:29.000+0200}, title = {{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}}, type = {{Article}}, unique-id = {{ISI:000299616400021}}, usage-count-last-180-days = {{0}}, usage-count-since-2013 = {{33}}, volume = {{22}}, web-of-science-categories = {{Chemistry, Multidisciplinary; Chemistry, Physical; Crystallography}}, year = {{2011}} }