Addressing the computational challenges in mixed-valence multimetallic iron complexes.

The main objective of this project is the study of mixed-valent iron compounds comparing some newly developed theoretical methods with the ones that have been traditionally used. In order to accomplish this, a series of work packages has been devised in which there is a sequential study of the small, medium and large-sized systems, using the best methods available for each case. The most accurate ones tend to be the ones applied to the smaller systems, but the knowledge gained from a thorough study on these can provide valuable insight to be used for the larger ones. The iron-sulfur clusters and ferrocenyl-containing compounds under study are important molecules for bioinorganic chemistry and material science, and so the fundamental knowledge obtained through this project will be of great applied value.

Keywords:Ab initio calculations, Density Functional Theory, Iron sulfur clusters, Ferrocenyl compounds, Mixed valence chemistry

Disciplines:Quantum chemistry, Bioinorganic chemistry, Organometallic chemistry