Studies of Electronic Structures and Electron Transfer in Bi- and Multi-metallic Complexes

This Thesis describes approaches for studying the electronic structures of spectroelectro chemically generated mixed-valence complexes in cases where the application of conventional methods based on analysis of electronic transitions in the NIR region is challenging. The particular focus of this Thesis is the investigation of conformational effects on the intramolecular charge transfer processes, and the use of IR signatures associated with the bridge and ancillary ligands on the metal centers to inform the distribution of charge and the local redox states. Calculations at the DFT level using a variety of HF-rich global hybrid or local hybrid functionals have also been critical to define the electronic structure of these molecules and support the conclusions drawn from the experimental data.