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    Öğe
    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.
  • [ X ]
    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.