Investigation of some isoxazole and hydrazone derivatives with spectroscopic and theoretical methods

In this thesis study, the structural properties of two compounds which are isoxazole and hydrazone derivative were investigated by spectroscopic and theoretical methods. The spectroscopic analyses of molecular structures were determined by FT-IR and NMR techniques, the geometry of crystal forms and the presence of intramolecular and intermolecular interactions were determined by X-ray diffraction analysis. The theoretical analysis process was carried out with Density Functional Theory (DFT), B3LYP functional and 6-311G(d,p) basis set. By optimizing the molecular geometries obtained from X-ray diffraction analysis of the structures at the specified theoretical level, geometrical properties such as bond length, bond angle and torsion angle, and some spectroscopic parameters such as vibration frequencies, chemical shift values were examined. The characterization of molecular structures was provided by evaluating the results of experimental and theoretical analysis together, and it was determined that both techniques gave compatible results with each other. In addition, frontier molecular orbital (HOMO-LUMO) energies, some reactivity parameters, molecular electrostatic potential maps and charge distributions of the molecules were examined theoretically and the properties specific to the structures were determined. Theoretical analyses were performed using the Gaussian 09W package program and GaussView 5.0 interface programs.