Yazar "Tasdogan, Mahmut" seçeneğine göre listele

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    Öğe
    Quantum chemical and X-ray diffraction studies of (E)-3-(((3,4-dimethoxybenzyl)imino)methyl)benzene-1,2-diol
    (Elsevier, 2020) Uzun, Serap; Demircioglu, Zeynep; Tasdogan, Mahmut; Agar, Erbil
    In this study, the target compound, (E)-3-(((3,4-dimethoxybenzyl)imino)methyl)benzene-1,2-diol, has been synthesized and characterized by FT-IR, UV-Vis and H-1 NMR, C-13 NMR methods. It's molecular structure has been experimentally elucidated by single crystal X-ray diffraction method. As a result of the X-ray diffraction experiment, it was found that the title molecule is in zwitterionic form. The minimum energy conformation in the gas phase of the title compound was achieved by density functional theory (DFT) method with the B3LYP hybrid functional using 6-31G(d,p) basis set. Accordingly, global (HOMO, LUMO, hardness and softness parameters) and local (MEP, FF, net charges) chemical activity descriptors were investigated. The stability of the molecule arising from hyperconjugative interactions, charge delocalization were analyzed by using natural bond orbital analysis (NBO) and nonlinear optical properties 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, electrophilic and nucleophilic nature. (C) 2020 Elsevier B.V. All rights reserved.
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    Öğe
    Spectroscopic and Theoretical Studies and Intramolecular Proton Transfer in (Z)-2-Hydroxy-6-(((2-methoxy-5-(trifluoromethyl)phenyl)amino)methylene)cyclohexa-2,4-dien-1-one
    (Maik Nauka/Interperiodica/Springer, 2021) Tari, Gonca Ozdemir; Kirca, Basak Kosar; Tasdogan, Mahmut; Ozdemir, Namik; Agar, Erbil
    In present work, a new Schiff base compound, (E)-3-(((2-methoxy-5-(trifluoromethyl)phenyl)imino)methyl)benzene-1,2-diol was synthesized and characterized by X-ray diffraction and spectroscopic methods (FT-IR, UV-Vis) and quantum mechanical calculation methods. The obtained structure is monoclinic, space group P2(1)/c, with unit cell parameters a = 15.1881(10) angstrom, b = 14.5816(11) angstrom, c = 6.2023(5) angstrom, beta = 98.008 (6)degrees, and Z = 4. Theoretical calculations were used to investigate the optimized molecular geometry of the title compound. The calculated and experimental results show the title compound tends to the keto-amine form. Besides, the frontier molecular orbital, non-linear optical properties and electronic structure parameters of the title compound were computed in the solvent media using the theoretical methods. The molecular electrostatic potential surface was obtained at the optimized geometry to predict reactive sites for nucleophilic and electrophilic attack for the studied molecule. Statistical thermodynamic functions for the title compound were calculated at 298.15 K temperature and 1 atm pressure by using the HF and DFT/B3LYP methods with the 6-311++G(d,p) basis set.
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    Öğe
    Synthesis, X-ray diffraction, spectroscopic (FT-IR, UV-Vis, 1H-NMR, 13C-NMR and TGA), DFT and molecular docking studies of (E)-3-(((3-chloro-4-(4-chlorphenoxy) phenyl) imino) methyl) benzene-1,2-diol
    (Taylor & Francis Ltd, 2022) Uzun, Serap; Demircioglu, Zeynep; Tasdogan, Mahmut; Agar, Erbil
    The title compound has been synthesized and characterized by FT-IR, UV-Vis, TGA, H-1-NMR and C-13-NMR spectroscopic techniques. Solid state of title structure has been determined by XRD. The molecular properties of title compound have performed by Density functional theory (DFT) using B3LYP/6-31G(d,p) method. Also, the interactions between the title molecule with DNA bases have been calculated by using the electrophilicity-based charge transfer (ECT) method for investigating the charge transfer. Finally, molecular docking study has also performed to investigate the binding pattern of the title compound with PDB ID: 2QDJ inhibitor targets and showed good insights on the possible interactions.