Browsing by Author "Shorafa H."

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    Co(II), Ni(II) and Cu(II) complexes of azo-aminopyrazole ligand: Spectroscopic, crystal structure and quantum chemical calculations
    (Elsevier S.A., 2015) Abdel-Ghani N.T.; Mansour A.M.; Abo El-Ghar M.F.; El-Borady O.M.; Shorafa H.; Chemistry Department; Faculty of Science; Cairo University; Gamaa Street; Giza; 12613; Egypt; Chemistry Department; Modern Science and Arts University; October City; Egypt; Institut f�r Chemie und Biochemie; Freie Universit�t Berlin; Fabeckstrasse 34-36; Berlin; 14195; Germany
    Reaction of 5-Methyl-4-(2-nitro-phenylazo)-2-phenyl-2H-pyrazol-3-ylamine (H2L) with Co(II), Ni(II) and Cu(II) salts affords complexes of the type [M(HL)2], which were characterized by elemental analysis, FT IR, UV-Vis, magnetic susceptibility, conductance measurements and single crystal X-ray diffraction. H2L crystallizes in a monoclinic space group C2/c, while the Cu(II) complex crystallizes in the triclinic P1�(2) space group. H2L behaves as a mono-negatively bidentate ligand via NN and NH-. Comparison between the crystal and the optimized data at DFT/B3LYP/6-31G(d) level of theory was discussed. Time-dependent DFT calculations were performed to assign the electronic spectra. The natural charge of NiII is more reduced than CoII and CuII, which suggests the higher complexation ability of H2L toward the former ion. � 2015 Published by Elsevier B.V.