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    Öğe
    Application of a Novel Symmetric Benzophenone Derivative Schiff Base in Lyotropic Media and Spectroscopic Properties
    (Pleiades Publishing Inc, 2024) Suhta, A.; Meral, S.; Agar, A. A.; Sutay, B.; Lopez, E. M. Vazquez; Coruh, U.
    The structural and spectroscopic properties of a new -ONNO- type Schiff base were analyzed. The compound 6,6 '-((1E,1 ' E)-(hexane-1,6-diylbis(azaneylylidene))bis(phenylmethaneylylidene))bis(3-(octyloxy) phenol) was synthesized by condensing a diamine and a ketone in tetrahydrofuran, resulting in a high yield. The symmetric Schiff base, in which both amine ends converted to the imine structure, was examined using XRD, NMR, IR and UV-Vis spectroscopies. The theoretical calculations were done successfully using DFT approach at 6-31G(d,p) basis set to investigate the properties of the title compound that cannot be studied by experimental analyses. NBO analysis was used to study hyper-conjugative interactions involving the overlap of sigma or pi electrons and electron density between adjacent atoms and to determine the stabilization energy. The DFT theoretical parameters and XRD experimental parameters were compared and showed good agreement. 2D fingerprint and 3D Hirshfeld surface plots were obtained to determine the intermolecular interactions. The features of the optimized structure were investigated by several analyses such: NBO, Frontier molecular orbitals, ESP, MEP and ECT which cannot be studied by theoretical methods. The UV-Vis spectroscopy was used to investigate the interaction of the synthesized benzophenone Schiff base compound with lyotropic media. The synthesized compound is significantly compatible with the prepared lyotropic medium due to its highly symmetrical and amphiphilic structure.
  • [ X ]
    Öğe
    SYNTHESIS, CRYSTAL STRUCTURE, HIRSHFELD SURFACE ANALYSIS, SUPRAMOLECULAR AND COMPUTATIONAL INVESTIGATION OF THE (E)-4-METHOXY-2-(((2-METHOXY-5-(TRIFLUOROMETHYL) PHENYL)IMINO) METHYL)PHENOL COMPOUND
    (Pleiades Publishing Inc, 2024) Ozsanli, H.; Simsek, O.; Yilmaz, O. R.; Cicek, C.; Agar, E.; Coruh, U.; Vazquez-Lopez, E. M.
    Crystallographic features of the synthesized compound (E)-4-methoxy-2-(((2-methoxy-5-(trifluoromethyl) phenyl)imino)methyl)phenol are investigated with the Hirshfeld surface analysis and X-ray diffraction (XRD). The stability of the crystal packing primarily stems from N-H center dot center dot center dot O and C-H center dot center dot center dot O bonding interactions, further fortified by offset pi center dot center dot center dot pi stacking interactions. To delve into the supramolecular arrangement, the Hirshfeld surface analysis is conducted, shedding light on the intricacies of the crystal packing. The structure of the synthesized compound is determined through the single crystal XRD analysis, revealing its crystallization within the triclinic crystal system, space group P (1) over bar. The supramolecular assembly is explored by the Hirshfeld surface analysis, and the supramolecular geometric features of the title compound involve the compact arrangement of title molecules with each other. The dispersion energy properties are examined through studies on the interaction energy and energy frameworks.