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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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    EXPERIMENTAL AND THEORETICAL ANALYSIS OF N,N?-(ETHANE-1,2-DIYLBIS(4,1-PHENYLENE)) BIS(1-(THIOPHEN-2-YL)METHANIMINE) AND N,N?-(ETHANE-1,2-DIYLBIS(4,1-PHENYLENE))BIS(1-(4-METHYLTHIOPHEN-2-YL)METHANIMINE) SCHIFF BASE LIGANDS
    (Soc Chilena Quimica, 2019) Ulucam, Guhergul; Yenturk, Busra
    N,N'-(ethane- 1,2-diyIbis(4,1-phenylene))bis(1-(thiophen-2-yl)methan i mine) and N,N'-(ethane-1,2-diyIbis(4,1-phenylene))bis(1-(4-methylthiophen-2-yl) methanimine) ligands are formed by diamine and two aromatic aldehyde using Schiff base condensation method. Ligands are characterised by fourier transform infrared spectroscopy (FT-IR), H-1- and C-13- nuclear magnetic resonance spectroscopy (H-1- and C-13- NMR) and mass spectroscopy (LC ESVMS) methods. Furthermore. geometric properties such as bond lenghts, bond angles, dihedral angles, electronic properties, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies are calculated by using Gaussian 09w program. Experimental and theoretical spectrum datas are compared.
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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.
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    Schiff-base ligands containing phenanthroline terminals: Synthesis, characterization, biological activities and molecular docking study
    (Pergamon-Elsevier Science Ltd, 2022) Ulucam, Guherguel; Bagci, Ufuk; Yilmaz, Aysen Suekinci; Yenturk, Busra
    Three new phenanthroline-derived ligands were synthesized by the Schiff base condensation method. The first ligand was the result of 1,10-phenanthroline-2-carboxyaldehyde reaction with 1,4-diaminobutane (L1). The other ligands were obtained 1,6-diaminohexane (L2) and 1,8-diaminooctane (L3) with the phenanthroline aldehyde in separate reactions. The structures of all ligands were elucidated using spectral techniques such as FT-IR, C-13 NMR, H-1 NMR and LC ESI/MS. The geometric properties of ligands such as bond lengths, bond angles, dihedral angles, electronic properties, HOMO and LUMO energies were calculated by using the Gaussian 09w programme. Ligands were optimized with B3LYP and 6-311++G(2d,p) basis set and NMR and FT-IR spectra were calculated. Experimental and theoretical spectrum data were compared. All of the ligands showed anti-bacterial activity against Staphylococcus aureus ATCC 25923 and Bacillus cereus ATCC 11778. The anticancer activities of the ligands were also determined against human breast cancer (MCF7) and prostate cancer (DU145) cell lines. In addition, which conformation of the ligands was determined by the theoretical calculations. Docking studies of ligands with bovine serum albumin (BSA) were performed using Autock Tools 1.5.6 programme.
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    VO(IV) complexes of N2O2 tetradentate ligands with flexible alkyl spacer: synthesis, characterization and antibacterial activities
    (Natl Inst Science Communication-Niscair, 2020) Ulucam, Guhergul; Yenturk, Busra
    Three Schiff base ligands which contain N2O2 donors and their oxo-vanadium(IV) complexes have been synthesized. The ligand C14H16N2O2 has obtained as a result of the reaction of 1,4-diaminobutane with 2-furan-carboxyaldehyde within the framework of Schiff base condensation method. The same reaction path is followed replacing 1,4-diaminobutane by 1,6-diaminohexane and 1,8-diaminooctane in separate reactions to obtain the two other new ligands. Then, the synthesized ligands are employed to attain the oxo-vanadium(IV) complexes as results of their reactions with VOSO4 center dot H2O. The ligands have been characterized by FTIR, C-13 NMR, H-1 NMR, and LC/ESI-MS. The VO(IV) complexes have been elucidated by FTIR, LC/ESI-MS, energy dispersive X-ray spectroscopy, thermogravimetric methods, and the conductivity and magnetic susceptibility measurements. The antibacterial activities of the ligands and their complexes have been determined on the microorganisms which are aligned as Escherichia coli ATCC 25922, Salmonella typhimurium ATCC 14028, Staphylococcus aureus ATCC 25923, Listeria monocytogenes ATCC 19115 and Bacillus cereus ATCC 11778. The complexes, in general, appeared to be more active than their parent ligands. All the activities can be classified as moderate in comparison with the corresponding antibiotic effect on the same bacteria.