The scientists investigated the complicated electronic structures of Iron-Sulfur molecules which are building blocks of the FeMo cofactor of the Nitrogenase enzyme. The study highlights how one can obtain deep insights via the combination of state of the art ab initio methods and simple tools like the Ligand Field and Angular Overlap models. The main conclusion of the paper is that the local (Iron-Sulfur) and collective (Iron1-Sulfur-Iron2) interactions are both equally important for understanding the electronic structures of such molecules.
Original Publication: Chilkuri, V.G., DeBeer, S., Neese, F. (2020). Ligand Field Theory and Angular Overlap Model Based Analysis of the Electronic Structure of Homovalent Iron–Sulfur Dimers, Inorganic Chemistry https://doi.org/10.1021/acs.inorgchem.9b00974