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    A neutral arene ruthenium(II) complex with a sulfonated N,O-chelating ligand: Synthesis, characterization, in vitro cytotoxicity and antibacterial activity
    (Pergamon-Elsevier Science Ltd, 2020) Selvi, Gizem; Ozdemir, Fethi Ahmet; Aykutoglu, Gurkan; Ozdemir, Namik; Serbetci, Zafer; Cetinkaya, Bekir; Dayan, Osman
    In this work, a new N,O-type ligand (L1H) containing a sulfonate ester group and its heteroleptic Ru(II) complex (C1) have been prepared and structurally characterized by various techniques, such as UV-vis, ESI-MS, NMR and IR. The spectroscopic results (IR, UV-vis and NMR) were compared with the results of density functional theory (DFT) calculations. The solid-state structures of L1H and C1 were crystallographically verified. Moreover, the in vitro cytotoxicity and antibacterial properties of 1, L1H and Cl have been screened. All the compounds exhibited good cytotoxicity towards human neuroblastoma cancer cells and antibacterial effects towards 16 bacterial strains, both gram positive and negative. The results revealed that the Ru(II) complex exhibits higher biological activities than the starting materials 1 and L1H. (C) 2019 Elsevier Ltd. All rights reserved.
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    Synthesis, DFT computations and antimicrobial activity of a Schiff base derived from 2-hydroxynaphthaldehyde: Remarkable solvent effect
    (Elsevier, 2020) Tercan, Melek; Ozdemir, Namik; Ozdemir, Fethi Ahmet; Serbetci, Zafer; Erdener, Digdem; Cetinkaya, Bekir; Dayan, Osman
    A new Schiff base bearing sulfonamide group was synthesized and characterized by spectroscopic techniques. Its spectroscopic properties were investigated through density functional theory (DFT/B3LYP) method with the 6-311++G(d,p) basis set theoretically and the zwitterion reversible arrow enol tautomerization was studied using IEF-PCM approximation. The thermodynamic (entropy, enthalpy and Gibbs free energy changes) and energetic quantities of the zwitterion reversible arrow enol tautomerization indicate that the migration of single proton between zwitterion reversible arrow enol tautomer's is unfavored for both directions in all phases. During the change from the water phase to the gas phase, the tautomeric energy barrier increases for the proton transfer reaction from the zwitterion form to the enol form, while the barrier decreases from the enol form to the zwitterion form. On the other hand, experimental studies (UV-vis. and NMR spectroscopies) release that there are two tautomeric species which are the zwitterion form in polar and the enol form in apolar solvents for the soluted compound. Furthermore, the antibacterial effect of the compound was investigated in two different solvents (DMSO and THF) to demonstrate the effect of dominant tautomeric species. The results indicate that the solution in which the enol form is dominant than the zwitterionic form has more antimicrobial efficiency for all bacterial species. (C) 2020 Elsevier B.V. All rights reserved.
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    Öğe
    Synthesis, X-ray diffraction method, spectroscopic characterization (FT-IR, 1H and 13C NMR), antimicrobial activity, Hirshfeld surface analysis and DFT computations of novel sulfonamide derivatives
    (Elsevier, 2018) Demircioglu, Zeynep; Ozdemir, Fethi Ahmet; Dayan, Osman; Serbetci, Zafer; Ozdemir, Namik
    Synthesized compounds of N-(2-aminophenyl)benzenesulfonamide 1 and (Z)-N-(2-((2-nitrobenzylidene)amino)phenyl)benzenesulfonamide 2 were characterized by antimicrobial activity, FT-IR, H-1 and C-13 NMR. Two new Schiff base ligands containing aromatic sulfonamide fragment of (Z)-N-(2-((3-nitrobenzylidene)amino)phenyl)benzenesulfonamide 3 and (Z)-N-(2-((4-nitrobenzylidene)amino)phenyl)benzenesulfonamide 4 were synthesized and investigated by spectroscopic techniques including 1H and 13C NMR, FT-IR, single crystal X-ray diffraction, Hirshfeld surface, theoretical method analyses and by antimicrobial activity. The molecular geometry obtained from the X-ray structure determination was optimized Density Functional Theory (DFT/B3LYP) method with the 6-311++G(d,p) basis set in ground state. From the optimized geometry of the molecules of 3 and 4, the geometric parameters, vibrational wavenumbers and chemical shifts were computed. The optimized geometry results, which were well represented the X-ray data, were shown that the chosen of DFT/B3LYP 6-311G++(d,p) was a successful choice. After a successful optimization, frontier molecular orbitals, chemical activity, non-linear optical properties (NLO), molecular electrostatic mep (MEP), Mulliken population method, natural population analysis (NPA) and natural bond orbital analysis (NBO), which cannot be obtained experimentally, were calculated and investigated. (C) 2018 Published by Elsevier B.V.