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    Novel mixed ligand complexes of Co(II), Ni(II), Cu(II), and Zn(II) with 1,10-phenanthroline and acesulfame. Synthesis, structural analysis and hydrogen adsorption study
    (Pergamon-Elsevier Science Ltd, 2021) Sahin, Zarife Sibel; Demir, Mehmet; Yildirim, Tugrul; Yurdakul, Omer; Ali Kose, Dursun
    Four novel metal organic framework (MOF) structures containing acesulfame (ace) and 1,10-phenanthroline (phen) ligands of Co2+, Ni2+, Cu2+ and Zn2+ metal cations were synthesized. The crystal structure analysis of three compounds (1, 2, and 3) was also performed. The structural formula for complex 4 is proposed based on spectroscopic and thermal analysis data. It has been determined that structures 1, 2, and 4 are in a distorted octahedral geometry. It has been suggested that the charge balance of the coordination sphere with 2+ is provided by two monoanionic ace ligands located outside the coordination sphere as counter-ion. In structure 3, there are two Cu-II metal cations, two phen ligands coordinated as bidentate to each metal cation and ace ligand that provides monoanionic-monodentate coordination. The Cu2+ cation has distorted bipyramidal geometry. The maximum hydrogen gas adsorption has been found 1.4575 mL/g (0.046 wt%) for the Ni complex. (C) 2021 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
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    Synthesis, Characterization and Theoretical Calculations of Schiff Base Containing Thiophene Ring System
    (Gazi Univ, 2017) Balaban Gunduzalp, Ayla; Colak, Naki; Altiner, Saliha; Sahin, Zarife Sibel
    Schiff base titled as 2-[(2-methoxybenzylidene)amino]-6-methyl-4,5,6,7-tetrahydrobenzo [b]thiophene-3-carbonitrile was obtained by condensation of amine with 2-methoxybenzaldehyde. Imine compound was characterized by using elemental analysis, FT-IR (fourier transform infrared), NMR (nuclear magnetic resonance)-APT (attached proton test) techniques and X-ray diffraction analysis. X-ray studies reveal that singly crystals were obtained in triclinic system. The optimized structure, chemical shifts (H-1 and C-13-NMR) and geometrical parameters (bond lenghts and angles) of Schiff base were obtained by DFT (densital functional theory) with B3LYP (Becke's three parameter hybrid functional combined with the Lee-Yang-Parr correlation functional) using 6-311+G(2d,p) level of theory in Gaussian 09W software. The FMOs (frontier molecular orbitals) levels were also determined by this quantum set.
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    Öğe
    Synthesis, Spectroscopic and Computational Studies of (E)-2-(2,3-dihydroxy)-benzylidene)amino)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile
    (Gazi Univ, 2017) Colak, Naki; Altiner, Saliha; Sahin, Zarife Sibel; Gunduzalp, Ayla Balaban
    Heteroaromatic Schiff base was synthesized by the reaction of 2-amino-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile with 2,3-dihydroxybenzaldehyde. Titled compound was characterized by elemental analysis, FT-IR, H-1-NMR, C-13/APT-NMR and X-ray diffraction methods. Imine compound was crystallized in triclinic crystal system with space group P-1. Xray studies reveal that our molecule is stabilized by O-H center dot center dot center dot N and C-H center dot center dot center dot O hydrogen bonds and intermolecular pi center dot center dot center dot pi interactions. The molecular structure of Schiff base was optimized by density functional theory (DFT) method using B3LYP/6-311+G(2d, p) quantum set in Gaussian 09W software program. The chemical shifts and geometrical parameters were also computed by the same quantum level and compared with the experimental results of (E)-2-(2,3-dihydroxy)-benzylidene)amino)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile.