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    Double vanadyl-carrying phenanthroline complexes: template synthesis and DFT study
    (Springer International Publishing Ag, 2020) Ulucam, Guhergul; Yenturk, Busra; Okan, Sevket Erol; Aktas, Saban
    Three new Oxo vanadium(IV) complexes were synthesized by the template reactions of 1,10-phenanthroline-2-carboxyaldehyde and vanadium(IV) sulfate with three different diamines. The structures of complexes were elucidated by measuring their FT-IR, UV-Vis, LC/+ ESI MS spectra and thermogravimetric analysis and molar conductance. Meantime, the molecular configuration of complexes and their FT-IR spectra were calculated at B3LYP level with the density functional theory. The LanL2DZ basis set was used for the optimization of the complexes, whilst the 6-311G basis set was used for the calculation of infrared spectra. The length of the coordinate bonds of the complexes was obtained together with parameters such as the bond angles, the dihedral angles, and HOMO-LUMO level energies. The individual FT-IR spectrum for each complex obtained from the density functional theory was found to be in good agreement with that of the experimental FT-IR spectrum.
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    Geometric effects on energy states of a hydrogenic impurity in multilayered spherical quantum dot
    (Elsevier Science Bv, 2009) Boz, Figen Karaca; Aktas, Saban; Bilekkaya, Abdullah; Okan, Sevket Erol
    The energy states of a hydrogenic impurity, located at the center of a multilayered spherical quantum dot, are calculated as functions of the barrier thickness and the inner dot thickness by using a fourth-order Runge-Kutta method. It is shown that the method is able to calculate all the energy states for any potential pro. le in the dot. Also, the binding energies show dramatic changes in comparison with those of single spherical quantum dots. (C) 2009 Elsevier B.V. All rights reserved.
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    New Schiff-base ligands containing thiophene terminals: Synthesis, characterization and biological activities
    (Elsevier, 2021) Ulucam, Guhergul; Okan, Sevket Erol; Aktas, Saban; Yenturk, Busra
    Schiffbase ligand C18H24N2S2 was synthesized in the reaction of aromatic aldehyde 4-methylthiophene-2-carbaldehyde with hexane-1,6-diamine. Also, C20H28N2S2 was obtained reacting 4-methylthiophene-2-carbaldehyde with octane-1,8-diamine. The ligands have been characterized by NMR (H-1, C-13), FT-IR and mass spectroscopy. The energies and the atomic configurations of the ligands have been optimized within Density Functional Theory. The NMR and FT-IR spectra of the compounds were calculated on their optimized molecular structures, and they were compared with their corresponding experimental NMR and FT-IR spectra. The antibacterial activities of synthesized compounds were investigated by using Broth Micro-Dilution method. They were effective on Staphylococcus aureus ATCC 25923 bacteria as much as the effect created by the antibiotic in the same dose. The cytotoxic effects the ligands were pronounced on the cancer cell lines while no harm of them was observed on the healthy cells. (C) 2021 Elsevier B.V. All rights reserved.