Determination of 1H and 13C Nuclear Magnetic Resonance Chemical Shift Values of Glyoxime Molecule with Experimental and Theoretical Methods

In this study, the conformational analysis was performed by the semi-empirical PM3 method to determine the molecular structure of the glyoxime molecule. Each of conformer is optimized using the Density Functionals Theory (DFT) with DFT / B3LYP / 6-311G ++ (d, p) method basis set combination. As a result of the optimization, the most stable structure was determined according to the energy order. The chemical shift values of 1H and 13C, which are Nuclear Magnetic Resonance (NMR) parameters of this stable structure, were calculated in liquid phase and gas phase using DFT method and six different basis sets. Furthermore, the effect of intermolecular hydrogen bonding on 1H chemical shift values was investigated by dimer molecular modeling at the level of B3LYP / 6-31G ++ (d, p) in the DFT method. The 1H and 13C chemical shift values of the glyoxime molecule were determined experimentally. Structural analyzes of the glyoxime molecule were made by comparing the calculated NMR parameters with the experimental NMR parameters