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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 Computational Study of (E)-4-Methyl-2-{[tris(hydroxymethyl)-methyl]iminiomethyl} phenolate
    (Int Union Crystallography, 2010) Tari, Gonca Ozdemir; Tanak, Hasan; Macit, Mustafa; Ersahin, Ferda; Isik, Samil
    [No abstract available]
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    Experimental, spectroscopic and theoretical investigation of (+)-(R)-5-[1-(Benzenesulfonamido)-2-phenylethyl]-4-phenethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
    (Elsevier, 2022) Basaran, Eyup; Demircioglu, Zeynep; Tari, Gonca Ozdemir; Ceylan, Umit; Karakucuk-Iyidogan, Aysegul; Oruc-Emre, Emine Elcin; Aygun, Muhittin
    In this study, an enantiomerically pure triazole derivative, namely, (+)-(R)-5-[1-(benzenesulfonamido)-2-phenylethyl]-4-phenethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione was successfully synthesized in high yield and characterized by spectroscopic techniques (FT-IR and UV-Vis) and single crystal X-ray diffraction analysis. Hirshfeld surface (HS) analysis revealed the nature of intermolecular contacts, the fingerprint plots, and molecular surface contours. All theoretical computations were calculated using density functional theory (DFT) B3LYP method with the help of 6-311G(d,p) basis set. Chemical activity descriptors were studied for global (HOMO, LUMO, hardness, and softness parameters) and local (MEP, Fukui function, net charges). The stability of the molecule arising from hyper conjugative interactions, charge delocalization was analyzed by using natural bond orbital analysis (NBO) and in the continuation of the study, nonlinear optical properties were examined. (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, X-ray Molecular Structure, and Computational Study of (E)-2-[tris(hydroximethyl)methy]aminomethylen-4-methylphenol
    (Int Union Crystallography, 2009) Tari, Gonca Ozdemir; Isik, Samil; Tanak, Hasan; Ersahin, Ferda; Agar, Erbil
    [No abstract available]