Yazar "Kirca, Basak Kosar" seçeneğine göre listele

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    CRYSTAL STRUCTURE, SPECTRAL CHARACTERIZATION, MOLECULAR MODELING STUDIES AND STRUCTURAL EFFECTS OF THE PROTON TRANSFER PROCESS FOR (E)-5-METHOXY-2-[(3,4-DIMETHYLPHENYLIMINO)METHYL]PHENOL
    (Soc Chemists Technologists Madeconia, 2017) Kirca, Basak Kosar; Tari, Gonca Ozdemir; Kastas, Cigdem Albayrak; Odabasoglu, Mustafa; Buyukgungor, Orhan
    The main purpose of this study is to characterize a new organic material, (E)-5-methoxy-2-[(3,4-dimethylphenylimino) methyl] phenol, which was synthesized and grown as a single crystal. The molecular structure and spectroscopic properties of the ortho-hydroxy Schiff base compound were determined by X-ray diffraction analysis, Fourier-transform infrared (FT-IR), ultraviolet-visible (UV-Vis) and nuclear magnetic resonance (NMR) spectroscopy techniques, experimentally and computationally with density functional theory (DFT) calculations. X-ray and UV-Vis studies show that the compound exists in an OH tautomeric form in the solid and solvent media. The gas phase geometry optimizations of two possible forms of the title compound, resulting from the prototropic tautomerism, were obtained using DFT calculations at the B3LYP/6-311G+(d,p) level of theory. A relaxed potential energy surface (PES) scan was performed based on the optimized geometry of the OH tautomeric form by varying the redundant internal coordinate, the O-H bond distance. According to the PES scan process, the molecular geometry is strongly affected by the intramolecular proton transfer. The calculated first hyperpolarizability indicates that the compound could be a good material for non-linear optical applications.
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    Experimental and theoretical investigations on a furan-2-carboxamide-bearing thiazole: synthesis, molecular characterization by IR/NMR/XRD, electronic characterization by DFT, Hirshfeld surface analysis and biological activity
    (Int Union Crystallography, 2022) Cakmak, Sukriye; Kirca, Basak Kosar; Veyisoglu, Aysel; Yakan, Hasan; Ersanli, Cem Cuneyt; Kutuk, Halil
    A thiazole-based heterocyclic amide, namely, N-(thiazol-2-yl)furan-2-carbox-amide, C8H6N2O2S, was synthesized and investigated for its antimicrobial activity. The structure was characterized by elemental analysis and IR, H-1 NMR, and C-13 NMR spectroscopy. The molecular and electronic structures were investigated experimentally by single-crystal X-ray diffraction (XRD) and theoretically by density functional theory (DFT) modelling. The compound crystallized in the monoclinic space group P2(1)/n and the asymmetric unit contains two symmetrically independent molecules. Several noncovalent interactions were recorded by XRD and analysed with Hirshfeld surface analysis (HSA) calculations. Natural bond orbital, molecular electrostatic potential, second-order nonlinear optical and thermodynamic property analyses were also carried out using the DFT/B3LYP method. The title compound was evaluated for antimicrobial activity against eight microorganisms consisting of Gram-negative bacteria, Gram-positive bacteria and fungi. The compound showed good antimicrobial activity against the eight tested microorganisms. This suggests that the compound merits further study for potential pharmacological and medical applications.
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    Molecular and electronic structures of two new Schiff base compounds: (E)-2-bromo-6-[(2-bromo-4-methylphenylimino) methyl]-4-chlorophenol and (E)-2-bromo-6-[(4-bromo-3-methylphenylimino) methyl]-4-chlorophenol
    (Elsevier, 2021) Kirca, Basak Kosar; Kastas, Cigdem Albayrak; Ersanli, Cem Cuneyt
    Two new Schiff base compounds, (E)-2-bromo-6-[(2-bromo-4-methylphenylimino) methyl]-4-chlorophenol, (I) and (E)-2-bromo-6-[(4-bromo-3-methylphenylimino) methyl]-4-chlorophenol (II) have been synthesized and characterized by X-ray single crystal diffraction, FT-IR, UV-Vis and NMR spectroscopic techniques for this study. Moreover, the density functional theory calculations have been performed at the B3LYP method with 6-311G(d,p) basis set. The gas phase geometry optimizations of two possible forms resulting from the prototropic tautomerism of the title compounds have been obtained. While the X-ray and UV-Vis studies show that the compounds adopt OH tautomeric form in the solid state and solvent media, the density functional theory calculations also confirm that the OH tautomeric form is the most stable for both compounds. The crystal structures exhibit both inter-and intra-molecular hydrogen bond interactions, pi-pi stacking interactions and halogen bonds which play significant role in building the three dimensional network. (C) 2021 Elsevier B.V. All rights reserved.
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    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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    Synthesis and characterization of 3-acetoxy-2-methyl-N-(phenyl) benzamide and 3-acetoxy-2-methyl-N-(4-methylphenyl)benzamide
    (Elsevier, 2018) Kirca, Basak Kosar; Cakmak, Sukriye; Kutuk, Halil; Odabasoglu, Mustafa; Buyukgungor, Orhan
    This study treats about two successfully synthesized secondary amide compounds 3-Acetoxy-2-methyl-N-(phenyl)benzamide, I and 3-Acetoxy-2-methyl-N-(4-methylphenyl)benzamide, II. Compounds were characterized by FTIR, H-1 NMR, C-13 NMR and X-ray single crystal diffraction analysis techniques. Single crystal X-ray diffraction analyses show that while I crystallized in the orthorhombic system with space group Pbca, II crystallized in the triclinic system with space group P-1 and the asymmetric unit of II consists of two crystallographically independent molecules. Lattice constants are a = 7.9713 (3) angstrom, b= 9.5059 (3) angstrom, c = 37.1762 (2) angstrom, z = 8 for I and a = 7.5579 (8) angstrom, b = 8.8601 (8) angstrom, c = 23.363 (3) angstrom, alpha = 97.011 (9), beta = 96.932 (9), gamma = 90.051 (8), Z = 4 for II. Crystallographic studies also show that the supramolecular structures were stabilized by intramolecular, intermolecular hydrogen bonds and C-H center dot center dot center dot pi interactions for both compounds. Characteristic amide bonds were observed in IR and NMR spectra. (C) 2017 Published by Elsevier B.V.
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    The crystal structure of (E)-4-(3-ethoxy-2-hydroxybenzylideneamino)benzoic acid, C16H15NO4
    (Walter De Gruyter Gmbh, 2018) Kirca, Basak Kosar
    C16H15NO4, triclinic, P (1) over bar (no. 2), alpha=4.9960(4) angstrom, b=6.9139(5) angstrom, c=20.7650(15) angstrom, alpha=83.718(6)degrees, beta=84.805(6)degrees, gamma=78.648(6)degrees, V=697.25(9) angstrom(3), Z=2, R-gt(F)=0.0480, wR(ref)(F-2)=0.0988, T=296 K.
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    The effect of the change in substituents' positions on the formation of supramolecular networks and the solvent type/substituent dependence of prototropic behavior in three new o-hydroxy Schiff bases
    (Elsevier, 2020) Kastas, Gokhan; Kastas, Cigdem Albayrak; Kirca, Basak Kosar; Ersanli, Cem Cuneyt
    The effect of substituent position on the formation of supramolecular topology, intra-molecular geometry and tautomeric behavior, and the dependence of prototropy on the solvent type have been investigated applying the XRD, UV-Vis, NMR, DFT, PES and HOMA methods on three new o-hydroxy Schiff bases. Based on key geometric parameters, total molecular energy and aromaticity calculations, the XRD, DFT and HOMA studies propose the phenol-imine structure as the most consistent tautomeric form for the compounds. PES and HOMA studies give results that relate the preference of the phenol-imine form to its high p-electron delocalization. For the solvent type dependence of tautomerism, the investigation of UV-Vis and NMR spectra and the PES studies for different solvent media reveals that the co-existence of two tautomeric structures becomes easier by increasing solvent polarity. As to the effect of substituent position on the supramolecular topology, XRD studies show that different substituent positions cause different types of non-covalent inter-molecular interactions in the crystal packings of the compounds. This is resulted in a significant change in the formation and topology of the supramolecular architecture, emphasizing the importance of a substituent position as a regulator in crystal engineering. (C) 2019 Elsevier B.V. All rights reserved.
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    Two new benzamides: Synthesis, spectroscopic characterization, X-ray diffraction, and electronic structure analyses
    (Elsevier, 2020) Kirca, Basak Kosar; Cakmak, Sukriye; Yakan, Hasan; Odabasoglu, Mustafa; Buyukgungor, Orhan; Kutuk, Halil
    This work includes the syntheses, molecular and electronic structure analyses of two novel secondary amide compounds 3-acetoxy-2-methyl-N-(2-methoxyphenyl)benzamide, 1 and 3-acetoxy-2-methyl-N-(3-methylphenyl)benzamide, 2. The title compounds were characterized by X-ray single crystal diffraction, FT-IR, H-1 NMR and (CNMR)-C-13-N- techniques and quantum chemical calculations were used for the investigations on electronic structure. X-ray diffraction analyses show that both compounds 1 and 2 crystallized in the triclinic system with space group P-1. While the characteristic amide bands were observed in IR and NMR spectra, crystallographic studies indicate that the supramolecular structures were stabilized by intramolecular and intermolecular hydrogen bonds and C-H center dot center dot center dot pi interactions for both compounds. Beside the experimental studies, natural bond orbital and molecular electrostatic potential analyses were carried out to understand the intramolecular charge transfers and hydrogen bonding behaviors of compounds. (C) 2019 Elsevier B.V. All rights reserved.