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    Öğe
    Synthesis, biological activity, DNA binding and anion sensors, molecular structure and quantum chemical studies of a novel bidentate Schiff base derived from 3,5-bis(triflouromethyl)aniline and salicylaldehyde
    (Elsevier, 2015) Yıldız, Mustafa; Karpuz, Ozge; Zeyrek, Celal Tugrul; Boyacioglu, Bahadir; Dal, Hakan; Demir, Neslihan; Yildirim, Nuray
    Synthesis, biological activity, spectroscopic and crystallographic characterization and density functional theory (DFT) studies of the Schiff base 3,5-bis(triflouromethyl)aniline and salicylaldehyde are reported. It crystallizes as a monoclinic space group P2(1)/c with a = 7.7814(3)angstrom, b = 26.8674(9)angstrom, c = 7A520(2) angstrom, V = 1379.98(8), Z = 4, D-c = 1.6038 g cm(-3), and mu = 0.156 mm(-1). The molecular structure obtained from X-ray single-crystal analysis of the investigated compound in the ground state was compared using Hartree-Fock (HF) and density functional theory (DFT) with the functionals B3LYP and B1B95 using the 6-311++G(d,p) basis set. The antimicrobial activities of the compound were investigated for its minimum inhibitory concentration (MIC). The interaction of the Schiff base with calf thymus DNA was investigated using UV-visible spectra. The colorimetric response of the Schiff base receptors in DMSO was investigated before and after the addition of an equivalent amount of each anion to evaluate the anion recognition properties. (C) 2015 Elsevier B.V. All rights reserved.
  • [ X ]
    Öğe
    Synthesis, Quantum Chemical Calculations and Molecular Docking Studies, Biological and Anion Sensor Properties of (E)-4-[(4-ethoxy-phenylimino)methyl]-2-methoxyphenol
    (Croatian Chemical Soc, 2018) Zeyrek, Celal Tugrul; Unver, Huseyin; Boyacioglu, Bahadir; Demir, Neslihan; Yapar, Gonul; Dal, Hakan; Yıldız, Mustafa
    We report the synthesis and characterization, biological activity, DNA binding, colorimetric anion sensor properties, computational (HF) and molecular docking studies of a novel Schiff base (E)-4-[(4-ethoxyphenylimino)methyl]-2-methoxyphenol. The molecular structure of the title compound was experimentally determined using spectroscopic data and was compared to the structure predicted by theoretical calculations using density functional theory (DFT). In addition, atomic charges, molecular electrostatic potential (MEP), nonlinear optical (NLO) effects, the potential energy surface (PES) scans about two important torsion angles and thermodynamic properties of the title compound were predicted using DFT. The antimicrobial activity of the compound was investigated for minimum inhibitory concentration. UV-Vis spectroscopy studies of the interactions between the compound and calf thymus DNA (CT-DNA) showed that the compound interacts with CT-DNA via intercalative binding. The colorimetric response of the Schiff base receptors in DMSO was investigated. The most discernable color change in the Schiff base was caused by CN-, which demonstrated that the ligand can be used to selectively detect CN-.