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  • [ X ]
    Öğe
    Synthesis, characterization, theoretical calculations, DNA binding and colorimetric anion sensing applications of 1-[(E)-[(6-methoxy-1,3-benzothiazol-2-yl)imino]methyl]naphthalen-2-ol
    (Elsevier Science Sa, 2015) Barare, Belygona; Yıldız, Mustafa; Alpaslan, Gokhan; Dilek, Nefise; Unver, Fluseyin; Tadesse, Solomon; Aslan, Kadir
    We report the synthesis of a Schiff base 1-(E)-[(6-methoxy-1,3-benzothiazol-2-yl)imino]methyl] naphthalen-2-ol from the reaction of 2-hydroxy-1-naphtaldehyde with 2-amino-6-methoxybenzothiazole. 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 density functional theory (DFT). In addition, nonlinear optical (NLO) effects of the title compound was predicted using DFT. The colorimetric response of the title compound in DMSO to the addition of equivalent amount of anions (F-, CN-, H2PO4-, OH-, Br-, I-, SCN-, ClO4-, HSO4- N-3(-) and AcO-) was investigated. In this regard, while the addition of F-, CN-, H2PO4-, OH-, and AcO- anions into the solution containing the title compound resulted in a significant color change, the addition of Br-, I-, SCN-, ClO4-, HSO4- and N-3(-) anions resulted in no color change. The most discernable color change in the title compound was caused by CN-, which demonstrated that the title compound can be used to selectively detect CN-. The order of anion-binding power of the title compound was determined to be OH- > CN- > F- similar to AcO- > H2PO4-. The interactions between the receptor and anions were investigated using H-1 NMR titration method. Theoretical and UV-VIS spectroscopy studies of the interactions between the title compound and calf thymus DNA (CT-DNA) showed that the title compound interacts with CT-DNA via intercalative binding. (C) 2015 Elsevier B.V. All rights reserved.
  • [ X ]
    Öğe
    Synthesis, molecular structure, spectroscopic and theoretical studies on E-2-ethoxy-4-[(4-ethoxyphenylimino)methyl]phenol
    (Elsevier, 2015) Zeyrek, Celal Tugrul; Alpaslan, Gokhan; Alyar, Hamit; Yıldız, Mustafa; Dilek, Nefise; Unver, Huseyin
    Synthesis, crystallographic characterization, spectroscopic (FT-IR) and density functional modelling studies of a new Schiff base E-2-ethoxy-4-[(4-ethoxyphenylimino)methyllphenol C17H19NO3 have been reported. The molecular structure obtained from X-ray single-crystal analysis of the investigated compound in the ground state has been compared using Hartree Fock (HF) and density functional theory (DFT), B3LYP and B1B95 functional with the 6-311++G(d,p) basis set. In addition to the optimized geometrical structures, atomic charges, molecular electrostatic potential (MEP), natural bond orbital (HBO), nonlinear optical (NLO) effects and thermodynamic properties of the compound have been investigated by using DFT calculations. The electronic properties of the title compound in solvent media were also examined using the DFT calculations. The potential energy surface (PES) scans about important torsion angles are performed by using B3LYP/6-311++G (d,p) level of theoretical approximation for the compound. The experimental (FT-IR) and calculated vibrational frequencies (using DFf calculations) of the title compound have been compared. The predicted NLO properties of the compound which calculated by the B3LYP method with 6-31G(d), 6-31+G(d,p), 6-31++G(d,p), 6-311+G(d) and 6-311++G(d,p) basis sets are greater than ones urea. The standard thermodynamic functions were obtained for the title compound with the temperature ranging from 200 to 450 K. (C) 2015 Elsevier B.V. All rights reserved.
  • [ X ]
    Öğe
    Synthesis, structure, spectroscopic (FT-IR) and density functional modelling studies of 1-[(4-ethoxyphenylimino)methyl]napthalene-2-ol
    (Taylor & Francis Ltd, 2014) Zeyrek, Celal Tugrul; Dilek, Nefise; Yıldız, Mustafa; Unver, Huseyin
    Synthesis, crystallographic characterisation, spectroscopic (Fourier transform infrared spectroscopy [FT-IR]) and density functional modelling studies of the Schiff base 1-[(4-ethoxyphenylimino)methyl]napthalene-2-ol (C19H17NO2) have been reported. The molecular structure obtained from X-ray single-crystal analysis of the investigated compound in the ground state has been compared using Hartree-Fock and density functional theory (DFT) with the 6-311++G(d,p) basis set. In addition to the optimised geometrical structures, atomic charges, molecular electrostatic potential, natural bond orbital, non-linear optical (NLO) effects and thermodynamic properties of the compound have been investigated by using DFT. The experimental (FT-IR) and calculated vibrational frequencies (using DFT) of the title compound have been compared. The solvent effect was also investigated for obtained molecular energies and the atomic charge distributions of the compound. There exists a good correlation between experimental and theoretical data for enol-imine form of the compound. The total molecular dipole moment (mu), linear polarisability (), and the first-order hyperpolarisability () were predicted by the B3LYP method with different basis sets 6-31G(d), 6-31+G(d,p), 6-31++G(d,p), 6-311+G(d) 150 and 6-311++G(d,p) for investigating the effects of basis sets on the NLO properties. Our computational results yield that (tot) for the title compound is greater than those of urea.