Determination of the crystal structure and molecular properties of some schiff base compounds containing 4-methoxyphenol group

In this study, we investigated X-ray single crystal structure solutions and some properties obtained from the theoretical calculations, of C15H13BrFNO2 and C30H24I2N2O4 organic Schiff base molecules. These crystals were synthesized in the Organic Chemistry Laboratory of Chemical Department, Faculty of Art and Science, Ondokuz Mayıs University. For the specified crystals, the intensity data collected on Oxford Xcalibur diffractometer. The consequence of structure solutions, geometric parameters and intramolecular and intermolecular interactions of crystals were interpreted. The theoretical calculations were performed with Gaussian 03W and GaussView 4.1.2 programs. First, in order to determine most stable geometries for each molecules, the geometry optimization was performed with Density Functional Theory. In addition, in this study, some properties of molecules such as vibrational frequencies, molecular electrostatic potential surface, which are not obtained from X-ray single crystal structure solution, were calculated.