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    Experimental and theoretical approach: Chemical activity, charge transfer of DNA/ECT, thermodinamic, spectroscopic, structural and electronic properties of N-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)acetamide molecule
    (Elsevier, 2020) Ekici, Oner; Demircioglu, Zeynep; Ersanli, Cem Cuneyt; Cukurovali, Alaaddin
    N-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)acetamide compound was synthesized and characterized by using FT-IR, UV-Vis, NMR and X-ray diffraction techniques. The title compound crystallizes in monoclinic space group P2(1)/c with four molecules in the unit cell and unit cell dimensions are a = 15.590(3) angstrom, b = 9.1348(15) angstrom and c = 11.035(2) angstrom. Hirshfeld surface (HS) analysis reveals the nature of intermolecular contacts, the fingerprint plots and molecular surface contours. All theoretical computations were calculated by using density functional theory (DFT) B3LYP method with the help of 6-311++G(d,p) basis set. The global (FMOs, hardness and softness parameters) and local (MEP, FF, net charges) chemical activity descriptors were investigated and the results indicated that the optimized structure is more electrophilic nature than nucleophilic one. According to ECT (electrophilicity-based charge transfer) method and Delta N (charge transfer) results, the electrons were transferred from the DNA bases of adenine to title molecule. Therefore, the adenine treated as the electron donor and the title molecule as the electron acceptor. The other DNA bases of cytosine, guanine, and thymine bases showed electrophilic nature and electrons were transferred from title molecule to these DNA bases. The stability of the molecule arising from hyperconjugative interactions, charge delocalization was analyzed by using natural bond orbital analysis (NBO). The thermodynamic properties of the title compound at different temperatures have been calculated, and corresponding relations between the properties and temperature have also been obtained. (C) 2019 Elsevier B.V. All rights reserved.
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    Optimizing 3-MeO-BTFMAN thin films: Structural insights and photonic performance for advanced optoelectronic applications
    (Elsevier, 2025) Ozen, Leyla Babali; Yakali, Gul; Ozen, Furkan; Ekici, Oner; Gunduz, Bayram; Cin, Guenseli Turgut; Aygun, Muhittin
    Thin films of 2-(3,5-Bistrifluoromethylphenyl)-3-(3-Methoxyphenyl)acrylonitrile (3-MeO- BTFMAN) were prepared with different film thicknesses (8.51 mu m, 16.72 mu m, and 27.06 mu m) using the spin-coating method, with DMSO as the solvent. The photonic properties and refractive indices of the prepared 3-MeO-BTFMAN solution and films were thoroughly investigated using a combination of experimental and theoretical methods. However, as the effect of film thickness on photonic properties could not be explored using Density Functional Theory (DFT) method, this aspect was analyzed solely through experimental approaches. The molecular structure of the 3-MeO-BTFMAN compound was analyzed through a combination of theoretical calculations using the DFT method and experimental analyses involving via X-ray diffraction and spectroscopic techniques. Results showed that the optical band gap of the 3- MeO-BTFMAN film decreased from 3.268 eV to 3.199 eV with increasing film thickness, which demonstrates the impact of film thickness on photonic properties. Additionally, the refractive index of the film exhibited normal dispersion behavior. These findings suggest that the 3-MeO-BTFMAN films hold promise for applications in optoelectronic devices.
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    Öğe
    Two new cyclobutane derivatives of thiazolidin-4-ones: Synthesis, spectroscopic characterization, DFT quantum chemical calculations and determination of protonation constants
    (Elsevier, 2025) Ekici, Oner; Cukurovali, Alaaddin
    In the first stage of this study, 2-((4-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)imino)thiazolidin-4-one (compound 1) and 2-((4-(3-(2,5-dimethylphenyl)-3-methylcyclobutyl)thiazol-2-yl)imino)thiazolidin-4-one (compound 2) were synthesized, characterized using FT-IR and NMR methods, and a combination of experimental and theoretical studies of the title compounds was performed. With the aid of the 6-311+G(d,p) basis set, all theoretical computations were performed using the density functional theory (DFT) B3LYP approach. The GIAO approximation was used to compute the chemical shifts of 1H and 13C NMR. Theoretical calculations provide detailed information on chemical activity and molecular properties by determining electrophilic and nucleophilic properties. Accordingly, global chemical activity descriptors (FMOs, hardness, and softness parameters) were investigated, natural bond orbital (NBO) analyses were performed, thermodynamic properties at different temperatures were calculated, and the related relationships with temperature were obtained. The experimental and calculated NMR data presented consistent results for both compounds. R2 values for the 1H NMR and 13C NMR of compound 1 are 0.9914 and 0.9988, respectively. For the second compound, 2, these values are 0.9957 and 0.9962, respectively. In the second stage, the acid-base equilibria of title compounds containing cyclobutane, thiazole, and thiazolidinone functional groups were investigated potentiometrically in 60 % dioxane-water media at room temperature and constant ionic strength. The values of the protonation constants determined in this study, logKNH(1) and logKNH(2), are related to the protonation of the azomethine nitrogen atom and the nitrogen atom on the thiazole ring, respectively. The sum of these values is the total protonation value of title compounds. The total protonation constants for compounds 1 and 2 are 10.59 and 10.58, respectively.