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    A density functional theory study of [(4-aminophenyl)imino]methyl-6-methoxy-4-nitrophenol complexes with Co, Ni, Cu and Zn metals
    (Scientific Publ-India, 2014) Fellah, Mehmet Ferdi; Bakirdere, Emine Gulhan; Canpolat, Erdal; Kaya, Mehmet
    The optimization and IR spectra of the [(4-aminophenyl)imino]methyl-6-methoxy-4-nitrophenol and its complexes with Co, Ni, Cu and Zn metals were determined by means of density functional theory (DFT) calculations using B3LYP formalism. The optimized geometries of complexes have tetrahedral structures. The C=N, C-O and N-H stretching frequency values were calculated to be in good agreement with experimental frequency data for ligand and its complexes with metals. All calculated frequencies are within 1.1% of the regions of experimental frequencies.
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    Design, synthesis, characterization, and antimicrobial activity of the new 2-{(E)-[(4-aminophenyl)imino]methyl}-4,6-dichlorophenol and its complexes with Co(II), Ni(II), Cu(II) and Zn(II): An experimental and DFT study
    (Serbian Chemical Soc, 2016) Bakirdere, Emine Gulhan; Fellah, Mehmet Ferdi; Canpolat, Erdal; Kaya, Mehmet; Gur, Seher
    In this study, the complexes of Co(II), Ni(II), Cu(II) and Zn(II) with 2-{(E)-[(4-aminophenyl)imino]methyl}-4,6-dichlorophenol were prepared and characterized by physical, spectral and analytical data. The metal:ligand stoichiometric ratio was 1:2 in all the complexes. The results suggested that the Schiff bases were coordinated to the metal ions through the phenolic oxygens and the azomethine nitrogen to give mononuclear complexes. Their structures were elucidated based on elemental analysis, IR, H-1- and C-13-NMR, UV-Vis, and magnetic susceptibility measurements and thermogravimetric analyses. Both the antibacterial and antifungal activities and the minimum inhibitory concentration (MIC) values of compounds are reported. Among the tested compounds, the most effective compound providing an MIC value of 64 mu g mL(-1) was Zn(L)(2) against Candida tropicalis and Bacillus subtilis. The theoretically optimized geometries of the complexes were tetrahedral structures. The computed stretching frequencies of the C=N, C-O and N-H bonds were in good agreement with the experimental data. All the calculated frequencies fell within about 5 % of the experimental frequency regions.
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    Studies of Novel Sulfapyridine Derivatives Containing Schiff Bases and Co(II), Ni(II) and Zn(II) Complexes: Synthesis, Experimental and Theoretical (DFT) Approach for Characterization and Biological Efficacy
    (Chem Soc Pakistan, 2017) Sahal, Hakan; Gur, Seher; Kaya, Mehmet; Turkoglu, Semra; Fellah, Mehmet Ferdi
    Two new ligands were synthesized from sulfapyridine with 5-bromosalicylaldehyde (for (LH)-H-1) and 5-nitrosalicylaldehyde (for (LH)-H-2). Mononuclear complexes with metal ligand ratio 1:1 were prepared with Co(II), Ni(II) and Zn(II) salts. Their structures were elucidated on the basis of elemental analyses, IR, H-1-NMR and C-13-NMR spectra, electronic spectra, magnetic susceptibility measurements and thermogravimetric analyses (TGA). The synthesized compounds were tested for antimicrobial activity against bacterial and fungi in vitro by the minimum inhibitory concentration (MIC) method. All of the selected compounds showed strong antimicrobial activities against test microorganisms (32-256 mu g/mL). Furthermore, the antioxidant activities of the ligands and their complexes were determined by DPPH, metal chelating activity methods in vitro. The obtained IC50 value of the DPPH activity for the L-1-Ni complex (1.155 perpendicular to 0.054 mu M) and that of the metal chelating activity for the (LH)-H-2 ligand (% = 75 +/- 5.624) were higher than the values obtained for the other compounds. The computed stretching frequencies, UV spectral data and NMR spectra values were found to be in good agreement with experimental data.
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    Synthesis and Characterization of a New 2-{(E)-[(4-aminophenyl)imino]methyl}-6-bromo-4-chlorophenol and Its Complexes with Co (II), Ni (II), Cu (II), and Zn (II): An Experimental and DFT Study
    (Taylor & Francis Inc, 2015) Bakirdere, Emine Gulhan; Fellah, Mehmet Ferdi; Canpolat, Erdal; Kaya, Mehmet
    The complexes of Co, Ni, Cu and Zn with 2-{(E)-[(4-aminophenyl)imino]methyl}-6-bromo-4-chlorophenol were prepared and characterized by physical, spectral, and analytical data. The metal:ligand stoichiometric ratio is 1:2 in all the complexes produced. The bidentate behavior of the ligand was accomplished via the phenolic oxygen and the azomethine nitrogen atoms. Suitable structures have been proposed for the complexes synthesized. The theoretically optimized geometries of complexes have tetrahedral structures. The stretching frequencies of CN, CO, and NH were computed to be in good agreement with experimental data. All calculated frequencies fall within 2% of the experimental frequency regions.