Theoretical Studies on the Electronic Properties and the Chemical Bonding of Transition Metal Complexes using DFT and Ligand Field Theory

Abstract

The research activity within our laboratory of computational chemistry at the University of Fribourg is presented. In this review, a brief outline of a recently proposed Ligand Field Density Functional Theory (LFDFT) model for single nuclear and its extension to dimer transition metal complexes is given. Applications of the model to dinuclear complexes are illustrated for the interpretation of exchange coupling in the bis-?-hydroxo-bridged dimer of Cu(II) and to the description of the quadruple metal-metal bond in Re2Cl82?. The analysis of the chemical bonding is compared with results obtained using other approaches, i.e. the Extended Transition State model and the Electron Localization Function. It is shown that the DFT supported Ligand Field Theory provides consistent description of the ground and excited state properties of transition metal complexes.

Keywords

• Density functional theory
• Electronic absorption and emission spectra
• Ligand field theory
• Magnetic-exchange coupling
• Transition metal dimer complexes