B01

Project B01 develops computational methods to predict redox potentials and spectroscopic properties of iron complexes. The redox potential is influenced by the ionization potential, structural relaxation, and solvation. We address these by (i) using density functional theory and wavefunction methods for accurate electronic structure determination, and (ii) considering solvation effects and conformational flexibility via ensemble techniques. Our approach, validated against experiment, will clarify how ligand rigidity and solvation tune iron complex properties.