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


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.

Research Team

  Name Contact
Prof. Dr. Vera Krewald
+49 6151 16- 21650
L2|02 430
Moritz Buchhorn M. Sc.
PhD student
+49 6151 16- 21651
L2|02 239
Dr. Charlotte Gallenkamp
+49 6151 16-21651
L2|02 239