Etude des propriétés électroniques et structureles des clusters de métaux de transition

Abstract

The work presented in this thesis deals with the theoretical study of organometallic complexes with electronic and molecular structures of synthesized and interesting hypothetical bi-metallic and hetero-bimetallic 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. The manuscript is divided into four parts. The first is 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 discussed in the second part, the electronic structure of phenazine of general formula (L3M) 2 (C12N2H8) (M = Mo and Mn L3 = (CO) 3 (PH3) 3 and Cp: = C12N2H8 ligand phenazine). The structures were studied with two syn and anti configurations. The bi-nuclear phenazine complexation occurs on both cycles C6 or C6 cycles and C4N2, the modes of coordination (  and  (  leading to syn and anti structures, respectively, and agree with the favored 34 electron configurations with a closed shell and open shell. This study showed that communication depends on the binding with ligands and the nature of the metal centers and their oxidation state of the attached ligands. The third and the fourth parts deal with the study of the indenyl ligand complexes. 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) for the transition metals, 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 of the indenyl ranging from  to . The chemistry of binuclear complexes, in turn, allows a large number of electronic accounts, with or without metal-metal bond, in which the magnetic properties are often associated.