Yazar "Evecen, Meryem" seçeneğine göre listele

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    Öğe
    Comparative structural, spectroscopic and nonlinear optical analysis of a Schiff base compound with experimental and theoretical methods (HF, B3LYP and WB97X-D)
    (Elsevier Gmbh, 2021) Evecen, Meryem; Tanak, Hasan; Agar, Aysen Alaman; Meral, Seher; Ozdemir, Namik
    A novel Schiff base compound (E)-N-((2-iodophenyl)-1-(5-nitrothiophen-2-yl)methanimine has been synthesized. The structural characterization of Schiff base compound are confirmed by single crystal X-ray, FT-IR, and UV-vis techniques. The theoretical calculations were obtained by aid of the HF, DFT/B3LYP and WB97X-D methods with the LANL2DZ basis set. The electronic properties and vibrational frequencies in the ground state were investigated same levels of theory. The UV-vis experimental results are compared to the calculated TD-DFT and TD-HF results. The NLO properties have been predicted using same calculations and compared with urea molecule. Results indicate that compound is a good candidate as NLO material.
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    Öğe
    Molecular structure, spectroscopic and DFT studies of 2-(4 ethoxyphenyl) isoindoline-1,3-dione
    (Natl Inst Science Communication-Niscair, 2021) Evecen, Meryem; Tanak, Hasan; Duru, Gulcan; Meral, Seher; Agar, Aysen Alaman
    2-(4-Ethoxyphenyl)isoindoline-1,3-dione molecule has been characterized by experimental FT-IR and UV-visible spectroscopic methods. Density factional theory calculations of the molecular structure and vibrational spectra have been performed using the B3LYP/6-311++G(d,p) level of theory for the 2-(4-ethoxyphenyl)ignndoline-1,3-dione. The theoretical results arc compared with the experimental observations. Using the TD-DFT methodology, the electronic absorption spectra of the investigated molecule have been calculated. The enthalpy, entropy and heat capacity properties based on the vibrational calculations are calculated at different temperatures. Besides, the frontier orbitals, atomic charges, reactivity descriptors, molecular electrostatic potential, interaction energies and nonlinear optical properties are predicted by the density functional theory calculations.
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    Öğe
    Preparation, spectroscopic, X-ray crystallographic, DFT, antimicrobial and ADMET studies of N-[(4-flourophenyl)sulfanyl]phthalimide
    (Int Union Crystallography, 2023) Cakmak, Sukriye; Aycan, Tugba; Yakan, Hasan; Veyisoglu, Aysel; Tanak, Hasan; Evecen, Meryem
    N-[(4-Fluorophenyl)sulfanyl]phthalimide (C14H8FNO2S, FP) was synthesized and characterized using X-ray crystallography. It was then investigated via quantum chemical analysis using the density functional theory (DFT) approach, as well as spectrochemically using FT-IR and H-1 and C-13 NMR spectroscopy, and elemental analysis. The observed and stimulated spectra are in very good agreement for the DFT method. The in vitro antimicrobial activity of FP against three Gram-positive bacteria, three Gram-negative bacteria and two fungi were determined using the serial dilution method, and FP showed the highest anti-bacterial activity against E. coli, with a MIC of 128 mu g ml(-1). Druglikeness, ADME (absorption, distribution, metabolism and excretion) and toxicology studies were carried out to theoretically examine the drug properties of FP.
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    Öğe
    Synthesis and analysis (thermodynamic, electronic, NLO, FMO, NBO, MEP, IR, UV, NMR properties, Hirshfeld surface analysis and molecular docking) of the new Schiff base molecule: (Z)-4-bromo-2-(((2,4-dimethoxypheny) limino)methyl)-5-fluorophenol
    (Elsevier, 2025) Evecen, Meryem; Ersanli, Cem Cueneyt; Dogan, Onur Erman; Bozkurt, Ilhan; Agar, Erbil
    A new Schiff-base (Z)-4-bromo-2-(((2,4-dimethoxyphenyl)imino)methyl)-5-fluorophenol (BDMF) was synthesized and characterized by single-crystal X-ray diffraction, spectroscopic (UV, FT-IR, and NMR), and DFT techniques. Based on DFT computational analysis, Molecular Electrostatic Potential (MESP) 3D plots were used to identify the electrophilic and nucleophilic sites. Based on HOMO-LUMO energies, charge transfer takes place within the molecule, and quantum chemical characteristics were precisely assessed. Additionally, DFT was used to examine charges, molecular orbital contributions, natural bond orbital (NBO), frontier molecular orbital (FMO), nonlinear optic (NLO) analysis, and thermodynamic parameters including enthalpy, entropy, and heat capacity at different temperatures. Values for polarizability, electric dipole moment, and first static hyperpolarizability have been computed. The title compound exhibits nonlinear optical properties, according to the results. In addition, Hirshfeld surface analysis was used to predict molecular interactions. Finally, molecular docking analysis of the title compound was performed.