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  • Küçük Resim
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    Synthesis and characterization of Co(II), Ni(II), Cu(II) and Zn(II) complexes with a new homopiperazine macrocyclic Schiff base ligand
    (Elsevier, 2015) Keypour, Hassan; Rezaeivala, Majid; Mirzaei-Monsef, Misagh; Sayın, Koray; Dilek, Nefise; Ünver, Hüseyin
    A new macrocyclic Schiff-base ligand, L, was synthesized by condensation reaction of 1,4-bis(2-formylphenyl) homopiperazine and 1,3-diaminopropane in acetonitrile. The Schiff-base ligand was characterized by using elemental analyses, IR, and mass spectroscopic techniques. Four new Ni(II), Cu(II), Co(II) and Zn(II) complexes of ligand, [NiLCl]ClO4, [CuLCl](ClO4), [CoLCl]ClO4 and [ZnLCl]ClO4 were prepared and characterized by elemental analyses and IR spectroscopy. X-ray crystal structure of [ZnLCl]ClO4 showed that the complex contains Zn(II) in a distorted square pyramidal geometry with a N4Cl core. In addition, structural parameters, vibration frequencies, frontier molecular orbitals (FMOs), UV bands and biological activity ranking of mentioned complexes are investigated as theoretically for all complexes. Computational studies of the relevant complexes are performed with the aid of density functional theory (DFT). (C) 2015 Elsevier B.V. All rights reserved.
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    Öğe
    Synthesis, crystal structure, spectroscopic and density functional modelling studies of the 2-isopropylbenzimidazolium tetrachloroplatinate(II) monohydrate
    (Gazi Üniversitesi, 2017) Zeyrek, Celal Turgut; Ünver, Hüseyin; Gozelle, Mahmut; Özçelik Dilek, Nefise; Gümüş, Fatma
    Synthesis, crystallographic characterization, spectroscopic and density functional modelling studies of the 2-isopropylbenzimidazolium tetrachloroplatinate monohydrate (C10H13N2)2.[PtCl4].H2O have been reported. The molecular structure of the compound was determined by single-crystal X-ray diffraction analysis. In the compound, the Pt atoms reside at a center of inversion. The compound is comprised of 2-isopropylbenzimidazole (Hipb)+: (C10H13N2)+ and [PtCl4]2- ions, respectively, linked by intermolecular hydrogen bonds N…Cl [3.249(4) from 3.660(7) Å], C…Cl [range from 3.553(7) to 3.895(7) Å] and O atom of a non-coordinating water molecule in the crystal structure N…O [2.728(8) Å], O…Cl [range from 3.234(6) to 3.451(7) Å], C…O [range from 3.350(7) to 3.545(1) Å] for the investigated compound. 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) with the functionals B3LYP and PBE1PBE using the LANL2DZ basis set. The experimental and calculated vibrational frequencies of the title compound have been compared. There exists a good correlation between experimental and theoretical data for the complex. © 2017, Gazi University Eti Mahallesi. All rights reserved.
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    Synthesis, molecular structure, spectroscopic and theoretical studies on E-2-ethoxy-4-[(4-ethoxyphenylimino)methyl]phenol
    (Elsevier, 2015) Zeyrek, Celal Tuğrul; Alpaslan, Gökhan; Alyar, Hamit; Yıldız, Mustafa; Dilek, Nefise; Ünver, Hüseyin
    Synthesis, crystallographic characterization, spectroscopic (FT-IR) and density functional modelling studies of a new Schiff base E-2-ethoxy-4-[(4-ethoxyphenylimino)methyl]phenol 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 (NBO), 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 DFT 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. © 2015 Elsevier B.V. All rights reserved.
  • Küçük Resim
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    Synthesis, structure, spectroscopic (FT-IR) and density functional modelling studies of 1-[(4-ethoxyphenylimino)methyl]napthalene-2-ol
    (Taylor and Francis Ltd., 2014) Zeyrek, Celal Tuğrul; Özçelik Dilek, Nefise; Yıldız, Mustafa; Ünver, Hüseyin
    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 (µ), linear polarisability (?), and the first-order hyperpolarisability (ß) 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 ßtot for the title compound is greater than those of urea. © 2014 Taylor & Francis.