Yazar "Kelesoglu, Zeynep" seçeneğine göre listele

Listeleniyor 1 - 3 / 3
  • [ X ]
    Öğe
    Crystal Structure of (E)-3-[(4-Ethylphenylimino)methyl]benzene-1,2-diol and (E)-3-[( 4-Butylphenyl imino)methyl]benzene-1,2-diol.
    (Int Union Crystallography, 2009) Kelesoglu, Zeynep; Kosar, Basak; Albayrak, Cigdem; Odabasoglu, Mustafa; Buyukgungor, Orhan
    [No abstract available]
  • [ X ]
    Öğe
    Synthesis, crystal structure, theoretical chemical activitiy, electrophilicity-based charge transfer (ECT) with DNA bases and molecular docking studies of 2-amino-4-(2,4-dimethoxyphenyl)-5,6-dihydrobenzo[H]quinoline-3-carbonitrile
    (Elsevier, 2023) Uzun, Serap; Kelesoglu, Zeynep; Koc, Esra; Ceylan, Mustafa
    In this study, the title compound is synthesized and characterized by X-ray diffraction method, FT-IR, UV-Vis, TGA and NMR spectroscopy. The crystal packing is mainly controlled by N-H...N, C-H...N hy-drogen bonds and C-H...pi interactions. Hirshfeld surface analysis reveals the presence of intermolecular interactions in the crystal. All theoretical computations (NBO, FMOs, MEP, FF, ECT) are calculated by Den-sity Functional Theory (DFT) at B3LYP level by using 6-311G(d,p) basis set. The stability of the molecule arising from hyperconjugative interactions, charge delocalization was analyzed by using natural bond or-bital analysis (NBO). Also, the interactions between the title molecule and DNA bases are investigated by using the ECT (electrophilicity-based charge transfer) method. Calculations show that the title molecule interacts with the guanine more than other DNA bases. Furthermore, the interactions states between the guanine DNA (PDB:4ENM) and the studied molecule is determined by molecular docking study.(c) 2022 Elsevier B.V. All rights reserved.
  • [ X ]
    Öğe
    Two new Schiff bases of (E)-2,4-di-tert-butyl-6-((4-fluorophenylimino)methyl)phenol (I) and (E)-2,4-di-tert-butyl-6-((3-iodo-4-methylphenylimino)methyl)phenol (II): structural, spectroscopic and quantum chemical calculations
    (Taylor & Francis Ltd, 2023) Guzel, Enis; Macit, Mustafa; Erguzeloglu, Ebru; Kalecik, Sedanur; Kelesoglu, Zeynep; Yavuz, Metin
    In this study, two Schiff bases, (E)-2,4-di-tert-butyl-6-((4-fluorophenylimino)methyl)phenol (I) and (E)-2,4-di-tert-butyl-6-((3-iodo-4-methylphenylimino)methyl)phenol (II) are synthesized and characterized by XRD, FT-IR, UV-Vis and NMR techniques. (I) and (II) compounds display enol-imine form by O-H center dot center dot center dot N intramolecular hydrogen bonds. The title compounds are stabilized by C-H center dot center dot center dot p interactions. The presence of various inter molecular interactions and 2D-fingerprint regions are well supported by the Hirshfeld surface analysis. Also experimental optical energy band and gap studies are discussed. All chemical theoretical computations are calculated by Density Functional Theory (DFT) at B3LYP level by using 3-21G basis set. Chemical activity analyses are showed that compounds have large energy gaps, higher values of hardness and lower values of softness support the title molecules are high kinetic stability. Also, chemical activity properties generate foresight about electrophilic and nucleophilic nature.