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    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.