Investigation of molecular structures of some 2-hidroxy Schiffbase compounds by X-ray difraction and theoretical methods

In this thesis study, (E)-4-bromo-5-methoxy-2-((p-tolylimino)methyl)phenol (I) and (E)-4-bromo-5-fluoro-2-((p-tolylimino)metyl)phenol (II) 2-hydroxy Schiff base compounds have been synthesized and characterized by x-ray diffraction method. Besides, in the theoretical studies of the molecular structures, Gaussian 09W software package was used. The theoretical calculations of the moleculeswere performed using the Density Functional Theory and Hartree-Fock methods with the 6-311++G(d,p) basis set. The molecular geometric parameters, energies, atomic charges, dipole moments, molecular electrostatic potentials and the frontier orbitals were obtained by theoretical calculations. Also, we make comparisons between x-ray experiments and theoretical results.