Analyse de la structure électronique et du mode de liaison dans des clusters octaédriques de métaux de transition à l’aide de calculs quantiques

Abstract

This thesis concerns the analysis of electronic structure and bonding in octahedral transition metal clusters. The study presented herein is exclusively based on quantum calculations depending on the Extended Hückel Theory (EHT) and mainly on Density Functional Theory (DFT). All theoretical calculations reported in this manuscript on inorganic transition metal octahedral clusters M6L18 and their analogues M6L14, for which the optimal electron account is, respectively, of 16 and 24 metal electrons, briefly explain the conservation of octahedral arrangement and highlight the relationship geometry / email account, based on the character of molecular orbitals particularly the frontier orbitals (HOMO-LUMO), the charge distribution on different atoms in the cluster and population recovery