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  • [ X ]
    Öğe
    Investigation of the Molecular Structure of (E)-2-Bromo-6-[(4-bromo-2-methylphenylimino)methyl]-4-chlorophenol
    (Pleiades Publishing Inc, 2020) Kastas, G.; Kastas, C. Albayrak; Ersanli, C. C.; Kirca, B. Kosar
    In this study, the molecular structure of (E)-2-bromo-6-[(4-bromo-2-methylphenylimino)methyl]-4-chlorophenol has been investigated using crystallographic (XRD), spectroscopic (UV-vis, NMR), and computational (DFT, HOMA) methods. The refinement parameters in XRD study supports the preference of phenol-imine form by the compound in solid state. The analysis of HOMA indices indicates that C1/C6 ring (tautomeric ring) deviates slightly from the aromaticity while the C8/C13 ring preserves its aromaticity in solid state. For the solvent-media dependence of the tautomerism, UV-vis and NMR spectra of the compound were investigated. It is found that the compound prefers only phenol-imine form in solvent media as in the case of solid state.
  • [ X ]
    Öğe
    Molecular Structure and Supramolecular Architecture of (E)-2-Bromo-6-[(2,4,6-Tribromophenylimino)methyl]-4-Chlorophenol
    (Pleiades Publishing Inc, 2020) Albayrak Kastas, C.; Kastas, G.; Kirca, B. Kosar; Ersanli, C. C.
    In this study, the molecular structure and supramolecular architecture of a new compound have been studied in depth using single crystal X-ray diffraction (XRD) technique. Crystallographic results show that the compound exists in phenol-imine form that is twisted with the dihedral angle of 51.77 degrees between the aromatic rings of the molecule. Various types of non-covalent interactions (C...O, C-H...O, Br...Br, C-H...Cl, pi...pi, O...Br, and Br...pi) take part effectively in the construction of 3D network in the compound. The C...O and C-H...O interactions have the role of forming the 1D structure along the direction [010] with the support of pi...pi and pi...Br interactions. The 2D structure of the compound is reached by the inter-connection of 1D chains in the (101) plane through the C-H...Cl interactions. The 3D supramolecular structure of the compound is completed by the non-covalent Br...Br and Br...O interactions responsible for the connection of 2D sheets.