Investigation of the crystal and molecular structures of some Shiff base molecules containing Brom by experimental and theoretical methots

In this PhD study, the crystal and molecular structures of some Schiff base including compounds were studied by the help of X-Ray diffraction thecniques, IR spectroscopy and Quantum mechanical calculation methods. C15H13N1O3Br2 (I), C16H15N1O2Br2 (II) ve C16H15N1O2Br2 (III) Schiff base organic compounds have been synthesized in the Chemistry Laboratory of Chemistry Department, Sinop University. For the presented single crystals, diffraction data were collected on a Bruker AXS diffractometer in the Aksaray University Scientific and Technological Research and Application Center. The crystal structures of the molecules were solved by SHELXS-97 and SHELXL-97 crystal structure determination and refinement programs incorporated in the Olex 2 package program. The consequence of structure solutions, geometric parameters, intramolecular and intermolecular interactions of crystals were interpreted. In order to support the experimental results, theoretical calculations have been obtained using Gaussian 03W software package program. First, in order to determine most stable geometries for each molecules, the geometry optimization was performed with both Hartree Fock methods and Density Functional Theory and vibrational frequencies of the optimized geometries were calculated. The electrostatic potential maps and a frontier molecular orbitals of the molecules were studied by using Density Functional Theory. Theoretically obtained parameters are compared with the parameters obtained experimentally. When the experimental and theoretical results were compared, it was seen that there has been a good agreement between them.