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    Crystal Structure-Activity Relationship of Some MeO Phenylacrylonitriles: Dual Antimicrobial-Cytotoxic Effects and in Silico Perspectives
    (Wiley-V C H Verlag Gmbh, 2025) Ozen, Leyla Babali; Ekici, Oner; Ozen, Furkan; Berberler, Suleyman; Ozkan, Gul; Ozturk, Betul Yilmaz; Oztopcu-Vatan, Pinar
    Herein, methoxy-substituted phenylacrylonitrile derivatives 2(a-c) are synthesized via Knoevenagel condensation and characterized using fourier-transform infrared spectroscopy, nuclear magnetic resonance spectroscopy, and X-ray crystallography (for 2a and 2b). Although compounds 2a and 2b have previously been reported in terms of their structural features, their dual antimicrobial and anticancer activities, as well as crystallographic structure-activity relationships, have not yet been investigated. Notably, no earlier studies assessed their selective cytotoxicity using both cancerous (MCF-7) and healthy (L929) cell lines-a gap addressed in this work. Molecular docking analyzes reveal strong binding affinities to biological targets, including penicillin binding protein 2 (PBP2) (-8.4 kcal mol-1 for 2c) and CDK1/Cks2 (-9.5 kcal mol-1 for 2c), highlighting their dual-action potential. Antimicrobial assays against nine bacterial strains show minimum inhibitory concentration values ranging from 2.5 to 25 mg mL-1, with 2c exhibiting notable activity against gram-positive bacteria. Cytotoxicity assays demonstrate potent effects against MCF-7 cells (IC50: 34 mu M for 2b, 44 mu M for 2a), while 2c shows broader but moderate activity. The integration of crystallographic, docking, and biological assays underscores the therapeutic potential of these derivatives, with 2(a,b) emerging as selective candidates for breast cancer treatment.
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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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    Experimental and Theoretical Investigation of the Electronic, Optical, and Structural Properties of 2-(3,5-Bistrifluoromethylphenyl)-3-(4-Methoxyphenyl)acrylonitrile for Photonic Applications
    (Wiley-V C H Verlag Gmbh, 2025) Ozen, Leyla Babali; Ozen, Furkan; Gunduz, Bayram; Cin, Gunseli Turgut; Ekici, Oner
    Herein, the changes in the electronic, optical, and structural properties of 2-(3,5-bistrifluoromethylphenyl)-3-(4-methoxyphenylacrylonitrile) (PAN) are investigated using both experimental and theoretical techniques. The electronic and photonic parameters of the compound are examined experimentally and theoretically in different solvents (acetone and (dimethyl sulfoxide) DMSO). The calculated FT-IR, NMR, and UV-vis spectral values are compared with density functional theory calculations, and their agreement with experimental results is evaluated. The optical parameters of the compound in acetone and DMSO, including the absorption band edge, optical bandgap, refractive index, and contrast values, are analyzed in detail. The optical bandgaps of the molecule in acetone and DMSO are found to be 3.106 and 3.088 eV, respectively. Additionally, the lower optical band edge in DMSO compared to acetone indicates that DMSO is a more suitable solvent for photonic devices requiring a lower band edge. The nonlinear optical properties of the compound, including polarizability, hyperpolarizability, and dipole moments, are examined to assess its suitability for photonic applications. Furthermore, a photonic device based on PAN is fabricated, and its electronic properties are investigated in the dark and under UV illumination at 254, 365, and 400 nm.
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    Methoxy-substituted phenylacrylonitrile bearing an m-CF3 group: crystal structure and solvent-dependent excitonic-thermodynamic behavior
    (Springer, 2026) Ozen, Leyla Babali; Ekici, Oner; Gunduz, Bayram; Ersanli, Cem Cuneyt; Cin, Gunseli Turgut; Ozen, Furkan
    The structural, electronic, and optical properties of the D-pi-A chromophore 3-(4-methoxyphenyl)-2-(3-(trifluoromethyl)phenyl)acrylonitrile (MTFMAN) were comprehensively investigated using a multiscale approach combining single crystal X-ray diffraction, UV-Vis spectroscopy, and Density Functional Theory (DFT), including Time-Dependent DFT (TD-DFT) and explicit solvent cluster modeling. X-ray analysis confirmed that the compound crystallizes in a monoclinic system (space group P2(1)/n) with a unit cell volume of 1520.4(4) & Aring;(3), stabilized by dominant non-covalent interactions, specifically pipi stacking and C-HF interactions. Optical measurements demonstrated significant solvatochromism; as solvent polarity increased from acetone to DMSO, the absorption maximum shifted from 339 to 344 nm, and the experimental optical band gap decreased from 3.116 to 3.062 eV. TD-DFT calculations confirmed that the dominant Intramolecular Charge Transfer (ICT) is stabilized by the polar DMSO environment. Explicit solvent cluster modeling validated these effects, by identifying a stable C - H & ctdot;O = S interaction with a stabilization energy of -35.58 kJ/mol. Furthermore, thermodynamic properties (heat capacity, entropy, and enthalpy) were evaluated over a wide temperature range of 100-1000 K, with all data accurately fitting second-order polynomial models (R-2 > 0.999). These quantitative results highlight the tunability and thermal stability of MTFMAN for solution-processed optoelectronic applications.
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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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    Photophysical insights into TFHA-OP: Optimizing Optical Performance Through Solvent and Film Thickness Control
    (Elsevier, 2025) Ekici, Oner; Ozen, Furkan; Ozen, Leyla Babali; Ersanli, Cem Cuneyt; Gunduz, Bayram; Cin, Gunseli Turgut
    Conjugated organic semiconductors with donor-it-acceptor (D-it-A) structures are pivotal for optoelectronic applications. This study investigates the optical properties of 2-(4-trifluoromethylphenyl)-3-(4-hydroxyphenyl) acrylonitrile (TFHA-OP), focusing on solvent and film thickness effects.UV-Vis spectroscopy shows that DMSO reduces the optical band gap t o 3.107 eV, compared to acetone, while increasing film thickness further lowers the band gap to 2.965 eV at 28.7 mu m, alongside an enhanced refractive index. TD-DFT and HOMO-LUMO analysis support these findings, confirming significant solvent and thickness dependence. Importantly, this study evaluates the nonlinear optical (NLO) properties in solution for the first time, revealing that DMSO significantly boosts beta tot by 2.7-fold. These findings underscore TFHA-OP's strong light-matter interaction in thin films, positioning it as a promising candidate for efficient, low-cost, and flexible optoelectronic devices, such as photovoltaics and sensors.
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    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.
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    Unveiling the temperature-dependent optoelectronic performance of acrylonitrile derivatives for organic semiconductors: A comprehensive DFT and experimental analysis
    (Pergamon-Elsevier Science Ltd, 2026) Ozen, Leyla Babali; Ekici, Oner; Ozkan, Gul; Ozen, Furkan; Gunduz, Bayram; Cin, Gunseli Turgut
    This study investigates the optoelectronic properties, crystal structures, and thermodynamic behaviors of two newly synthesized hydroxy-substituted phenylacrylonitrile derivatives (3a and 3b), starting from their synthesis. Experimental findings demonstrate that compound 3a exhibits superior optical semiconductor potential, particularly due to its lower band gap values. To better understand the mechanisms responsible for this superiority, the thermodynamic properties of the molecules-including heat capacity, entropy, enthalpy, and total energy-were systematically calculated using Density Functional Theory (DFT) at room temperature and over a temperature range. While the relationship between molecular dynamics and non-radiative decay is acknowledged in the literature, the quantitative impact of temperature-dependent thermodynamic parameters on the optoelectronic performance of organic semiconductors, as well as the mechanisms behind this effect, remains insufficiently explored. This research addresses this gap by demonstrating that the lower heat capacity, enthalpy, and entropy values of compound 3a, in comparison to 3b, are directly associated with reduced molecular dynamism and consequently enhanced optical efficiency. Linking electronic structure to thermodynamic rigidity reveals that reduced vibrational freedom in compound 3a extends exciton lifetimes, illuminating temperaturedependent decay pathways and highlighting its promise as a flexible optoelectronic active layer.