Étude théorique des propriétés structurales et optiques des composés organométalliques

Abstract

Within the framework of this thesis, a structural, electronic and thermodynamic, optical and nonlinear optical study of the organometallic complexes of curcumin based on 21 transition metal elements was carried out. Calculations are performed within the Density Functional Theory (DFT). The ground state molecular geometries of [(bpy-CH3)M(curc)]Cl complexes, where M=Cr, Mn, Fe, Co, Ni, Cu, Zn, Mo, Tc, Ru, Rh, Pd, Ag, Cd, W, Re, Os, Ir, Pt, Au and Hg, are given using the B3LYP/ LANL2DZ level; and they are found in the form of a square-based pyramid with a few exceptions. The effect of solvent on excitation transition patterns and electronic spectra of these complexes is performed using DFT CPCM. An increase in solvated peaks was found with a major HOMO to LUMO transition. Finally, the magnetic moment per atom of the title compounds has been well studied, and it is proportional to the number of valence electrons they increase in the same direction.