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  • [ X ]
    Öğe
    Synthesis, characterization, and evaluation of (E)-methyl 2-((2-oxonaphthalen-1(2H)-ylidene)methylamino)acetate as a biological agent and an anion sensor
    (Pergamon-Elsevier Science Ltd, 2016) Zeyrek, Celal Tugrul; Boyacioglu, Bahadir; Yıldız, Mustafa; Unver, Hilseyin; Yolal, Devrim; Demir, Neslihan; Elmali, Ayhan
    An amino acid based and bidentate Schiff base, (E)-methyl 2-((2-oxonaphthalen-1(2H)-ylidene)methylamino)acetate (ligand), was synthesized from the reaction of glycine-methyl ester hydrochloride with 2-hydroxy-l-naphthaldehyde. Characterization of the ligand was carried out using theoretical quantum -mechanical calculations and experimental spectroscopic methods. The molecular structure of the compound was confirmed using X-ray single-crystal data, NMR, FTIR and UV-Visible spectroscopy, which were in good agreement with the structure predicted by the theoretical calculations using density functional theory (DFT). Antimicrobial activity of the ligand was investigated for its minimum inhibitory concentration (MIC) to several bacteria and yeast cultures. UV-Visible spectroscopy studies also shown that the ligand can bind calf thymus DNA (CT-DNA) electrostatic binding. In addition, DNA cleavage study showed that the ligand cleaved DNA without the need for external agents. Energetically most favorable docked structures were obtained from the rigid molecular docking of the compound with DNA. The compound binds at the active site of the DNA proteins by weak non-covalent interactions. The colorimetric response of the ligand in DMSO to the addition of equivalent amount of anions (F-, Br-, I-, CN-, SCN-, ClO4-, HSO4-, AcO-, H2PO4-, N-3(-) and OH-) was investigated and the ligand was shown to be sensitive to CN- anion. (C) 2016 Elsevier Ltd. All rights reserved.
  • [ X ]
    Öğe
    Synthesis, Crystal Structure, Anion Sensing Applications and DFT Studies of (E)-2-[(3,5-Bis(trifluoromethyl)phenylimino)methyl]-4-chlorophenol
    (Springer/Plenum Publishers, 2019) Unver, Huseyin; Zeyrek, Celal Tugrul; Boyacioglu, Bahadir; Yıldız, Mustafa; Demir, Neslihan; Elmali, Ayhan
    We report the synthesis and characterization, colorimetric anion sensors properties, density functional theory (DFT) calculation studies of a Schiff base (E)-2-[(3,5-bis(trifluoromethyl)phenylimino)methyl]-4-chlorophenol. The molecular structure of the title compound was experimentally determined using X-ray single-crystal data and was compared to the structure predicted by theoretical calculations using DFT. The experimental and calculated data (using DFT) of the title compound have been compared. To investigate the tautomeric stability, some properties such as total energy, HOMO and LUMO energies, the chemical hardness (eta), the ionization potential, the electron affinity, the absolute electronegativity (chi), the absolute softness (sigma) of the compound were obtained at B3LYP/6-311++G(d,p) level in the gas phase and solvent phase. The calculated results showed that the enol-imine form of the compound was more favorite than keto-amine form. The colorimetric response of the Schiff base receptors in DMSO was investigated. [GRAPHICS] .