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    Öğe
    Synthesis, crystal structure and computational studies of a new Schiff base compound: (E)-4-bromo-2-ethoxy-6-{[(2-methoxyphenyl)-imino]methyl}phenol
    (Int Union Crystallography, 2018) Yildirim, Arzu Ozek; Gulsu, Murat; Kastas, Cigdem Albayrak
    The title compound, C16H16BrNO3, which shows enol-imine tautomerism, crystallizes in the monoclinic P2(1)/ c space group. All non-H atoms of the molecule are nearly coplanar, with a maximum deviation of 0.274 ( 3) angstrom. In the crystal, molecules are held together by weak C-H center dot center dot center dot O, pi-pi and C-H center dot center dot center dot pi interactions. The E/Z isomerism and enol/keto tautomerism energy barriers of the compound have been calculated by relaxed potential energy surface scan calculations with DFT methods. To observe the changes in the aromatic ring, HOMA aromaticity indexes were calculated during the scan process. Total energy and HOMA change curves were obtained to visualize results of the scan calculations.
  • [ X ]
    Öğe
    Synthesis, structural characterization and computational studies of (E)-4-bromo-2((3-chlorophenylimino)methyl)-6-ethoxyphenol
    (Elsevier, 2016) Yildirim, Arzu Ozek; Kastas, Cigdem Albayrak; Gulsu, Murat
    The present work reports on synthesis, single crystal X-ray diffraction, FT-IR, Uv-Vis., H-1 and C-13 NMR and theoretical calculations of the (E)-4-bromo-2-((3-chlorophenylimino)methyl)-6-ethoxyphenol compound. This study mainly focused on prototropic tautomerism and intramolecular proton transfer of (E)-4-bromo-2-((3-chlorophenylimino)methyl)-6-ethoxyphenol in solvent media and in solid state. Xray and FT-IR studies clearly reveals that the title compound exist in the enol form in solid state. Due to the dependence of prototropic tautomerism on solvent types, UV-Vis. spectra of the title compound were recorded in benzene, in chloroform and in ethanol. With the aid of theoretical calculations, important bands in the electronic spectrum were defined by means of frontier molecular orbitals. Intramolecular proton transfer process on the O-H center dot center dot center dot N hydrogen bond and transition state structure during the transfer process were investigated by scan calculations in the vacuum and in the different solvents. H-1 and C-13 NMR spectra were recorded in CDCl3 and detailed interpretation have been made on the basis of the theoretical calculations. Also, the stabilization energies of the title compound were computed by using second-order perturbation theory in order to investigate the intra- and intermolecular interactions, interaction among bonds, conjugative interactions. Nonlinear optical property calculations of the compound indicate that the material can be used as a NLO material. (C) 2015 Elsevier B.V. All rights reserved.