Density Functional Calculations will be performed in order to explain 
the reaction catalyzed by a Metal Organic Framework (MOF). A 
Cobalt-based MOF was shown to catalyze the allylic oxidation of 
cyclohexane. Our aim is to compute intermediate products and 
transition state complexes of the oxidation reaction inside the MOF. 
Furthermore, the formation of various MOF-dioxygen complexes will be 
investigated. It is important to find, if dioxygen can be activated by 
the metal centers of the MOF. Direct comparison will be made with 
experimental results. Calculations will be performed on periodic and 
cluster models of the MOF.