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    Öğe
    Experimental (XRD, FTIR, UV-Vis, NMR) and theoretical investigations (chemical activity descriptors, NBO, DNA/ECT) of (E)-2-((2-hydroxy-5-methoxybenzylidene)amino)-4-nitrophenol
    (Taylor & Francis Ltd, 2021) Guzel, Enis; Demircioglu, Zeynep; Cicek, Ceren; Agar, Erbil; Yavuz, Metin
    The new Schiff base of compound was synthesized and characterized by XRD, FTIR, UV-Vis and NMR techniques. The structure with two molecules in its asymmetric unit showed the enol-imine form in one and the keto-amine form in the other. Both tautomeric forms are stabilized by strong O-H horizontal ellipsis N and N-H horizontal ellipsis O intramolecular hydrogen bonds. Optimized geometrical parameters and calculated spectroscopic features obtained by DFT/B3LYP/6-31G(d,p) calculations show a good agreement with the experimental data. Accordingly local and global chemical activity descriptors were investigated.
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    Öğe
    Experimental and theoretical approach: Local and global chemical activity, charge transfer method with DNA bases, spectroscopic, structural and electronic properties of (E)-2-(((4-fluorophenyl)imino) methyl)-4-methoxyphenol
    (Elsevier, 2020) Guzel, Enis; Demircioglu, Zeynep; Cicek, Ceren; Agar, Erbil
    (E)-2-(((4-fluorophenyl)imino) methyl)-4-methoxyphenol compound was synthesized and characterized using FT-IR, UV-Vis, NMR and X-ray diffraction method. Hirshfeld surface analysis was used to show surface contours and two-dimensional fingerprint plots have been used to analyse intermolecular interactions. All theoretical computations were calculated by using density functional theory (DFT) B3LYP method with the help of 6-31G(d,p) basis set. The UV-Vis spectra of the title compund was computed using the Time-Dependent DFT method in DMSO solution phase. H-1 and C-13 NMR chemical shifts have been calculated with WO approximation. In theoretical calculations we obtained detailed information about electrophilic and nucleophilic nature, local and global chemical activity studies. Accordingly, global (FMOs, hardness and softness parameters) and local (MEP, FF, net charges) chemical activity descriptors were investigated. Also, the interactions between the molecule with DNA bases such as adenine, cytosine, guanine, and thymine were investigated by using the ECT (electrophilicity-based charge transfer) method and Delta N (charge transfer) for investigating the charge transfer and electrophilic & nucleophilic nature. (C) 2019 Elsevier B.V. All rights reserved.
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    Öğe
    Synthesis, spectroscopic, X-ray diffraction, molecular modelling and ADME Studies of (E)-2-(((4-bromo-2-(trifluoromethyl)phenyl)imino) methyl)-6-methoxyphenol
    (Elsevier, 2025) Kalkan, Selami; Yesilbag, Semanur; Kelessglu, Zeynep; Guzel, Enis; Agar, Erbil; Yavuz, Metin
    The title compund is characterized by single-crystal X-ray diffraction, FT-IR, UV-Vis and NMR analyses. The molecular geometry and spectroscopic analyses (UV-Vis, 1HNMR , 13CNMR and vibrational frequencies) in the ground state have been calculated by using the density functional hybrid function of DFT/B3LYP/6-311G(d,p) basis set. The presence and species of the intra-molecular hyperconjugative interactions are studied by NBO study. Moreover, molecular orbitals, molecular electrostatic potential (MEP), chemical activity parametrs and Fukui function analyses are determined with the computational method. Hirshfeld surface (HS) analysis followed by two-dimensional fingerprint plots provides insights into the intermolecular interactions within the crystalline structure. ADME analysis is to access the physicochemical properties, lipophilicity values, pharmacokinetic properties, liquid solubility data, medicinal chemistry and drug similarity data obtained for the ligand. Also, in the molecular docking study, the interaction between the studied compound structure and Tyrosine-protein kinase (SYK) is investigated. The selected protein (SYK) is chosen because it provides control and change of cell functions and plays an important role in the development of cancer and the spreads of cancerous cells to other regions directly or through blood and lymph vessels. In the biological activity analysis, the extracts prepared in solvent were tested against the microorganism Bacillus subtilis.
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    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.