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    Öğe
    Crystal structure of N-2-methoxyphenyl-2-oxo-5-nitro-1-benzylidenemethylamine
    (Japan Society for Analytical Chemistry, 2008) Tanak, Hasan; Erşahin, Ferda; Aar, Erbil; Büyükgüngör, Orhan; Yavuz, Metin
    The crystal structure of the title compound, C14H12N2O4, was determined by a single-crystal X-ray diffraction technique, (Fig. 1). The title compound crystallizes in the orthorhombic space group Pca21 with the following unit-cell parameters: a = 18.4391(15)Å, b = 4.2710(2)Å, c = 32.2187(16)Å and V = 2537.3(3)Å3. The crystal data were solved with a final R = 0.062 using 2394 independent reflections. There are two molecules in the asymmetric unit. The title compound adopts the keto-amine tautomeric form. In the structure, there are N-H...O and C-H ···O intramolecular hydrogen bonds and C-H · · ·O intermolecular hydrogen bonds. 2008 © The Japan Society for Analytical Chemistry.
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    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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    Experimental and DFT Studies of N-2-Methoxyphenyl-2-oxo-5-nitro-1-benzylidenemethylamine: In Gas Phase and Solvent Media.
    (Int Union Crystallography, 2009) Tanak, Hasan; Yavuz, Metin; Buyukgungor, Orhan; Ersahin, Ferda; Agar, Erbil
    [No abstract available]
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    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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    Theoretical modeling and experimental studies on N-n-Decyl-2-oxo-5-nitro-1-benzylidene-methylamine
    (Springer, 2009) Tanak, Hasan; Ersahin, Ferda; Koysal, Yavuz; Agar, Erbil; Isik, Samil; Yavuz, Metin
    The Schiff base compound, N-n-Decyl-2-oxo-5-nitro-1-benzylidene-methylamine, has been -synthesized and characterized by IR, electronic spectroscopy, and X-ray single-crystal determination. Molecular geometry from X-ray experiment of the title compound in the ground state have been compared using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-31G(d) basis set. Calculated results show that density functional theory (DFT) at B3LYP/6-31G(d) level can well reproduce the structure of the title compound. To investigate the solvent effect for the atomic charge distributions of the title compound, self-consistent reaction field theory with Onsager reaction field model was used. In addition, DFT calculations of the title compound, molecular electrostatic potential and thermodynamic properties were performed at B3LYP/6-31G(d) level of theory.
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    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.