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  • Küçük Resim
    Öğe
    Bazı biyoorganik moleküllerin deneysel ve teorik yöntemlerle spektroskopik incelenmesi
    (Selçuk Üniversitesi Fen Bilimleri Enstitüsü, 08.01.2018) Taşdemir, Halil Uğur; Türkkan, Ercan
    In this study, paramagnetic structures and properties of bioorganic compounds and metal complexes were investigated with experimental Electron Paramagnetic Resoanance (EPR) technique and Density Functional Theory methods. The EPR spectra of gamma irradiated 2-Brom-4'-metoksiasetofenon and Guaifenesin single crystals were recorded at 10o intervals in the magnetic field, applied along each of the three crystallographic axes(x, y, and z) using a X-band EPR spectrometer. The EPR analysis were performed at different tempertures and microwave powers for single crystal of these compounds. The EPR spectra of 2-Kloro-3',4'-dihidroksiasetofenon powders were recorded at different tempertures and microwave powers using a X-band EPR spectrometer. The possible radiacals which were occured as a result of gamma irradiated of 2-Brom-4'-metoksiasetofenon, Guaifenesin and 2-Kloro-3',4'-dihidroksiasetofenon compounds were modeled with DFT methods and EPR parameters of the possible radicals were calculated with Density Functional Theory (DFT) method. The values of EPR parameters calculated by theoretical DFT calculations were used as initial values for simulations. The simulation spectra were compared with the experimental spectra to determine the type of radicals as a result of gamma irradiated and the EPR parameters were measured. EPR spectra of Cu polycrystal complexes (CuC10H12N3SO2Cl, CuC11H14N3SO2Cl, CuC16H16N3SO2Cl) which derived from 2-hydroxy-5-methoxy acetophenone thiosemicarbazone, recorded at -150 0C and 30 0C tempertures. CuC10H12N3SO2Cl, CuC11H14N3SO2Cl and CuC16H16N3SO2Cl complexes dissolved in the DMF solvent, frozen at -150 oC and then EPR spectra were recorded using X-band spectrometry at -150 ° C and 30 ° C tempertures. Molecular structures, electron structures and paramagnetic properties of Cu complexes were determined with the UV-Vis, EPR spectroscopic techniques and DFT calculations.
  • Küçük Resim
    Öğe
    Bazı moleküllerin NMR parametrelerinin HF, post HF ve DFT metotları ile hesaplanması
    (Selçuk Üniversitesi Fen Bilimleri Enstitüsü, 2010) Taşdemir, Halil Uğur; Türkkan, Ercan
    Bu çalışmada glioksim molekülünün ve dimetil glioksim molekülünün konformasyon analizi yarı deneysel metot olan PM3 metodu ile yapılmıştır. Ortaya çıkan konformasyonlar B3LYP/ 6-311G++(d,p) metot ve baz seti kullanılarak optimize edilmişlerdir. Optimizasyon sonucunda en kararlı yapıların (anti-, amphi- ve syn-) NMR parametreleri GIAO yöntemi ile Hartree Fock(HF), Moller Pleasent (MP2), Density Functional Theory (DFT) metot ve 6-31g(d,p), 6-31+g(d,p), 6-31++g(d,p), 6-311g(d,p), 6-311+g(d,p), 6-311++g(d,p) baz setleri kullanılarak hesaplanmıştır. Hesaplanan NMR parametreleri ile deneysel NMR parametre değerleri ile karşılaştırılarak glioksim ve dimetil glioksim moleküllerinin yapı analizleri yapılmıştır.
  • Küçük Resim
    Öğe
    Determination of 1h and 13c nuclear magnetic resonance chemical shift values of glyoxime molecule with experimental and theoretical methods
    (2019) Taşdemir, Halil Uğur; Sevgi, Fatih; Türkkan, Ercan
    In this study, the conformational analysis was performed by the semi-empiricalPM3 method to determine the molecular structure of the glyoxime molecule. Each ofconformer was optimized using the Density Functionals Theory (DFT) with DFT /B3LYP / 6-311G (d, p) method basis set combination. As a result of theoptimization, the most stable structure was determined according to the energy order.The chemical shift values of 1H and 13C, which were Nuclear Magnetic Resonance(NMR) parameters of this stable structure, were calculated in liquid phase and gas phaseusing DFT method and six different basis sets. Furthermore, the effect of intermolecularhydrogen bonding on 1H chemical shift values was investigated by dimer molecularmodeling at the level of B3LYP / 6-31G (d, p) in the DFT method. Also, the 1H and13C chemical shift values of the glyoxime molecule were determined experimentally.Structural analyzes of the glyoxime molecule were made by comparing the calculatedNMR parameters with the experimental NMR parameters.