Investigation of the molecular structures, physical and chemical properties of some Schiff base compounds using experimental and theoretical methods

In this thesis study, various physical and chemical properties of C13H8Br2FNO (I) ve C14H11BrFNO2 (II) organic molecules derived from Schiff bases, obtained by single crystal X-ray structure analysis and theoretical calculation method, were examined in detail. X-ray diffraction analysis has revealed in detail the geometric parameters of the crystals and how these parameters are reflected in intermolecular and intramolecular interactions. These analyzes have allowed us to understand the three-dimensional arrangement of crystal structures and the effects of this arrangement on their chemical and physical properties. Theoretical studies were carried out using Gaussian 09W and CrystalExplorer21.5 package programs. Through these programs, geometry optimizations based on the density functional theory and Hartree-Fock methods were made in order to determine the most stable geometries of the molecules examined. Additionally, molecular electrostatic potential surfaces, highest occupied molecular orbital and lowest unoccupied molecular orbital analyzes of the molecules were carried out. These analyzes allowed us to understand the reactivity and stability properties of the molecules in detail. Additionally, the nature and strength of intermolecular interactions were examined by Hirshfeld surface analysis.