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    Öğe
    Computational study of homogenous gold-catalyzed oxime-oxime rearrangement: Balci-Guven rearrangement
    (Springer/Plenum Publishers, 2020) Basceken, Sinan
    Treatment of N-propargylated pyrrole aldoxime derivatives with gold-based catalyst unexpectedly resulted in oxime-oxime rearrangement, which led to ketoximes. This type of reorganization has not been previously observed in the literature and represents a new rearrangement called the Balci-Guven rearrangement. Based on the experimental findings, the proposed mechanistic pathway was studied. Density functional theory calculations employing wb97xd, m062x, and m06 hybrid functional methods were used to locate and discuss the energetics of the intermediates and the transition states of this rearrangement.
  • [ X ]
    Öğe
    Theoretical modeling of homogenous gold-catalyzed or NaH-supported alkyne cyclization
    (Springer Wien, 2021) Basceken, Sinan
    Gold-catalyzed or NaH-supported formation mechanisms of pyrazine and diazepines were investigated computationally. The structural properties of these heterocyclic compounds were studied in the gas phase and various solvents. Density functional theory, including B3LYP, WB97X-D, M06-2X, and M06 hybrid functional methods, was used to locate and discuss the energetics of the intermediates and the transition states. The nature of the substituents attached to the terminal alkyne played an essential role in these mechanisms. Electron-donating or electron-withdrawing substituents indicated in which direction the cyclization would evolve. Natural bond orbital analysis was performed to determine the chemoselectivity of the products.