Investigation of some schiff base and metal complexes from 3,5-di-tert-butyl-2-hydroxybenzaldehyde with x-ray difraction, spectroscopic and quantum mechanical methods

In this thesis, four organic and metal-containing Schiff base compounds Bis{(E)-2,4-di-tert-butyl-6- ((3-acetylphenylimino)methyl)phenolato-N,O-}copper(II), Bis{(E)-2,4-di-tert-butyl-6-((3-methoxy -5(trifluoromethyl)phenylimino) methyl)phenolato-N,O-}copper(II), (E)-2,4-di-tert-butyl-6-((3-(trifluoromethyl)benzylimino)methyl)phenol and Bis{(E)-2,4-di-tert-butyl-6-((3-(trifluoro methyl)benzylimino)methyl)phenolato-N,O-}copper(II) were synthesized and their structural properties were examined by single crystal X-ray diffraction method. The spectroscopic properties were investigated using the Infrared (IR) method. Theoretical studies were obtained by Gaussian 09W and GausView 5.0 programs. Hartree-Fock and Density Functional Theory were used as theoretical calculation methods. LanL2DZ was used as the basis set. Theoretical geometries and theoretical vibration spectra were calculated and compared with experimental data. In addition, with the theoretical studies, electronic properties of the compounds such as frontier orbitals, charge distributions, molecular electrostatic potential maps and dipole moments are also investigated