Tailored Force Fields of Iron Complexes for the Precise Prediction of Redox Potentials (B01)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation ; Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: since 2022
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 443703006

The quality of redox potential predictions with quantum chemical methods is currently limited by the description of the chemical environment in solution. This project aims to develop an efficient, yet accurate methodology for sampling solvation environments of iron complexes with any charge and spin state and arbitrary coordination spheres: tailored force field parameters will be derived by fitting paramters for the angular overlap model to the ab initio ligand field matrix; electronic structure calculations on snapshots from molecular dynamics simulations will yield the redox potentials. The respective electronic structure methods will be benchmarked on ionization potentials for iron clusters and computational spectroscopy for iron complexes.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1487: Iron, upgraded!
• Applicant Institution: Technische Universität Darmstadt
• Project Head: Professorin Dr. Vera Krewald