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The paper presents a combined experimental and computational study for three oxalate copper(II) complexes [Cu(ptz)(2)(C2O4)(H2O)center dot 1.5H(2)O (1), [Cu(dppt)(C2O4)(H2O)]center dot H2O.MeOH (2) and [Cu(dmdpq)(C2O4)(- H2O)]center dot 5H(2)O (3) (ptz = phthalazine, dppt = 3-(2-pyridyl)-5,6-diphenyl-1,2,4-triazine and dmdpq = 6,7-dimethyl-2,3-di(2-pyridyl)quinoxaline). The compounds have been studied by IR, UV-Vis spectroscopy and single crystal X-ray analysis. Due to the presence of coordinated water molecules and oxalate groups together with the lattice solvent molecules (water and methanol) their crystal structures are dominated by the hydrogen-bonding interactions that give rise to the supramolecular architectures. To elucidate the structural and spectroscopic properties of[Cu(ptz)(2)(C2O4)(H2O)], [Cu(dppt)(C2O4)(H2O)] and [Cu(dmdpq)(C2O4)(H2O)], calculations at DFT, TDDFT level were undertaken. Magnetic studies of all complexes under study showed paramagnetic behavior with large orbital magnetic contribution. (c) 2013 Elsevier Ltd. All rights reserved.
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Reference:
Phthalazine – Wikipedia,
,Phthalazine | C8H6N2 – PubChem