Licentiate thesis: A theoretical approach to biomimetic iron chemistry

by Holger Noack (Stockholm University, Department of Physics)

Monday 9 Feb 2009, 11:00 → 13:00 Europe/Stockholm

Svante Arrheius väg 12, level 2, room K247

The present thesis approaches the wide research area of biomimetic chemistry from the theoretical point of view. It serves as example for the interplay between experimental and computational chemistry. Two synthetic model complexes were studied using density functional theory. The aim of this research is to understand and explain their experimentally observed reactivity. One of the complexes contains a mononuclear iron site that catalyses an unusual oxidative halogenation of a chemically rather inert C-H bond. The second complex studied here contains a binuclear iron center that shows an increased rate for C-H bond activation in the presence of water.