Mössbauer Spectroscopy and Electronic Structure Calculations on the Trinuclear Iron Dulfur Cluster Fe3S2(CO)7(dppm)
Sprache des Titels:
Book of Abstracts "International Conference on the Applications of the Mössbauer Effect (ICAME 2015)"
A novel type of hydrogenase enzyme models is characterized by Mössbauer spectroscopy and electronic structure calculations. The trinuclear iron sulfur cluster is characterized by a dinuclear ground state. There are ten doubly occupied molecular orbitals with predominant d-orbital character. Formally two low-spin Fe(II) and one Fe(0) centers are present. However, the assignment of these oxidation numbers is merely formal due to strong delocalization over all three iron sites.