Yazar "Kastas, G." seçeneğine göre listele

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  • [ X ]
    Öğe
    A Close Look at the Molecular Structure, Prototropic Behavior and Supramolecular Architecture of (E)-4-Bromo-2-[(phenylimino)methyl]-5-methoxyphenol by Spectroscopic, Crystallographic, and Computational Methods
    (Pleiades Publishing Inc, 2020) Kastas, G.; Kastas, C. Albayrak
    In this study, the molecular structure, prototropic behavior and supramolecular architecture of a new Schiff base have been studied in depth using spectroscopic (UV-vis), crystallographic (XRD) and computational (HOMA and DFT) methods. Regarding the molecular structure and prototropy, the XRD, DFT and HOMA results show that the compound exists in phenol-imine form. The HOMA indices for the structural evaluation show that the compound has a pure aromatic structure in solid state. UV-vis spectra of the compound dissolved in four different solvents were investigated in order to determine which tautomeric form of the compound is dominant in the solution. It is found that the compound prefers only phenol-imine form in apolar solvents while both phenol-imine and keto amine forms appear in polar solvents. This is because polar solvent decrease the activation energy, and thus, it becomes possible to observe both forms in the solution. For an energetic approach, the tautomeric conversion between two forms of the compound was investigated by a PES scan process and close energy values were obtained for two tautomers. Investigation of non-covalent interactions underlines the active roles of C-H center dot center dot center dot O H-bonds and C center dot center dot center dot Br interactions in constructing the supramolecular network of the compound.
  • [ 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.