Investigation of molecular tructures of some organic schiff base compounds by experimental and theoretical methods

In this thesis study, the structural and vibrational properties of Schiff bases (Z)-4-bromo-5-floro-2-((3-nitrophenilamino)methyl)phenol and (Z)-4-bromo-2-(((2,4-dimethoxyphenyl)imino)methyl)-5- fluorophenol compounds, which were synthesized for the first time, were investigated by experimental and quantum mechanical methods. The crystal structures of these compounds were obtained by using SHELXS-97 analysis and SHELXL-97 refinement software. The geometric parameters, intramolecular and intermolecular interactions for both crystals were investigated by structural analysis. Quantum mechanical calculations were made by a package program, Gaussian 09W, and visualized by Gaus View 5.0 interface. All computational calculations were carried out by using B3LYP/6311++G(d,p) basis set. The energies of molecules, boundary orbitals, molecular electrostatic potentials, mulliken charge distributions and thermodynamic properties were obtained by computational calculations. Besides, non-linear optical properties were also calculated and interpreted theoretically. Both molecules have an exceptionally good non-linear optical behavior. It's seen experimental and quantum mechanic results were agreement each other.