Etude théorique du mode de liaison, de la structure électronique et des déplacements haptotropiques des complexes organométalliques aux ligands polycycliques

Abstract

In this work, we performed simulations using the DFT method on electronic and molecular structures of synthesized and interesting hypothetical bi-metallic and heterobimetallic complexes, the study of the relationship between the electronic account, the coordination mode of bimetallic and hetero-bimetallic complexes of indenyl is electron rich. With different levels of theoretical calculations using the ADF software. We discussed in the first chapter, an introduction to the theory of density functional theory (DFT). The outline of this method of quantum chemistry are described and compared with those of ab initio Hartree-Fock. We interested to study in the second and the third chapter, the electronic structure of binuclear organometallic complexes with indenyl and coronen ligands Systems of the general formula [M (indenyl)] 2٫ [(MCO)3][ M’(CO)3](Ind), [M(CO)3][M’(CO)2](Ind) et [(MCp)][( M’Cp)](Ind) and [(L3M)2(Core)] (L3 = (CO)3, Cp-)for the transition metals. The structures were studied with two syn and anti configurations. have subject to a theoretical analysis. As a result, the structural chemistry of this family is even richer than what is seen in the light of experimental data, with the coordination modes ranging from η2 to η6, and η1 to η6, of the indenyl and coronen, respetevely. Depending on the electronic account and the nature of metal. The chemistry of binuclear complexes, in turn, allows a large number of electronic accounts, with or without metal-metal bond. The structures with electron counts lower than 34-TNE adopt the syn configuration to compensate the electronic deficiency. The fourth chapter relates to a precise study of electronic structure of real and hypothetical bi-metallic complexes bound to poly-pyrazolyle type [M (bdmpza)(CO)(μ2- CO)]2 : (M = Ru, Cr, Mn, Mo, Fe, Co, Rh, et Ni ) ligands, in symmetry C2h, The flexibility of these systems depends essentially on the nature of the bonding M-L and M-M, most complexes were found to be stable in the singlet state, with gaps large enough to provide thermodynamic stability, our calculations showed good agreement with the available experimental data.