Yazar "Pasaoglu, Humeyra" seçeneğine göre listele

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    Öğe
    Cobalt(III) complex of substituted nalidixic acid: Synthesis, characterization (IR, UV, EPR), single crystal X-ray, antimicrobial activity, Hirshfeld surface analysis and molecular docking
    (Elsevier, 2021) Aycan, Tugba; Ozturk, Filiz; Demir, Serkan; Ozdemir, Nilgun; Pasaoglu, Humeyra
    The mixed-ligand title complex, [Co(nal)(2)(py)(2)]center dot 4H(2)O (Hnal=nalidixic acid, py=pyridine), was synthesized. Its structural properties were characterized by X-ray diffraction technique (XRD) and elemental analysis. The spectroscopic properties are investigated by Fourier transform infrared spectroscopy (FT-IR), UV-Vis spectroscopy and EPR spectroscopy. The Co(II) ion has slightly distorted octahedral geometry surrounded by two oxygen atoms of keto and carboxyl groups bonded as chelate from nalidixate, two nitrogen atoms from two pyridine ligands. The monomer are connected by C-H center dot center dot center dot O and C-H center dot center dot center dot C interactions to form sheet structures. The FT-IR studies of the complex were commented, focusing on the shifts in the vibrational peaks between the complex form and free nalidixic acid. The powder EPR spectra of Cu(II)-doped complex were investigated at room and at liquid nitrogen temperature. The EPR and UV-Vis spectroscopy studies showed that the unpaired electrons were found in the d(x2-y2) orbitals by calculating the spin-Hamiltonian and bond parameters. 2D and 3D Hirshfeld analyses were performed in order to quantify the order and nature of intermolecular interactions in crystal network. Antibacterial activity of complex was studied against S. aureus, B. subtilis, P. aeruginosa, E. coli, C. albicans and A. flavus by using the micro dilution. The optimized complex is docked to 5J9B (S. aerous), 5BMM (E. Coli), 5HTG (C. Albicans), 1ZUV (B. Subtilis), 4F0V (P. aeruginosa) and 4YNU (A. flavus). (c) 2020 Elsevier B.V. All rights reserved.
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    Öğe
    Coordination Dimer of Pyromellitic Acid Based on Supramolecular Architecture
    (Int Union Crystallography, 2013) Pasaoglu, Humeyra; Aycan, Tugba; Kastas, Gokhan
    [No abstract available]
  • [ X ]
    Öğe
    Investigation of spectral and structural properties of a coordination compound with phthalic acid: DFT and molecular docking studies
    (Taylor & Francis Ltd, 2020) Aycan, Tugba; Pasaoglu, Humeyra
    The mixed-ligand coordination compound, [Cu(Hpht)(2)(na)(2)(H2O)] (1) (Hpht(-) = monoanion of phthalic acid and na = nicotinamide), was investigated by focusing on its supramolecular architecture. Structural properties of the complex were characterized by elemental analysis, XRD, spectroscopic methods and thermogravimetric analysis. The complex was connected by hydrogen bonds to form 3-D supramolecular structures. The FT-IR study of the complex was carried out in the middle-IR region focusing on the characteristic vibrations of the free ligands and the complex. Scaled theoretical vibrational frequencies were compared with experimental values. The magnetic properties of the complex were investigated by electron paramagnetic resonance (EPR) spectroscopy. Further ultra-violet (UV-vis) spectral analysis and thermogravimetric analysis were performed to understand optical and thermal properties. The molecular structure was theoretically optimized using DFT/B3LYP/LanL2DZ methods for ground state. Scaled theoretical results of molecular structure, FT-IR and UV-Vis spectra were compared with experimental results. The optimized complex was docked to B-DNA (ID: 1BNA).
  • [ X ]
    Öğe
    Supramolecular Structure Constructed by Coordination Dimer of Pyromellitate Ligand
    (Int Union Crystallography, 2013) Aycan, Tugba; Pasaoglu, Humeyra; Kastas, Gokhan
    [No abstract available]