Activation of non reactive C-H bonds and their transformation into C-OH alcohol groups without the occurrence of significant further oxidation to aldehydes or acids is one of the reasons that methane mono-oxygenase (MMO) stands out as an interesting example of a di-iron containing enzyme. The di-iron site in MMO catalyzes the dissocciative binding of molecular oxygen. To mimic the MMO active site we work with a finite cluster. We chose to study the binuclear heptapodate coordinated Fe(III)-complexes and characterize them using Mossbauer spectroscopy (MS), quantum mechanics and molecular dynamics modeling and catalysis. Confinement of the active site is required in catalysis in order to modify the behavior of the complex to mimic the MMO enzymatic activity, this can be achieved by depositing the complexes within the voids of mesoporous materials such as HMS or MCM-41 since these materials have large surface areas and large pore sizes. Such hybrid materials can be used in the activation of small molecules as well as larger substrates depending on pore sizes of the mesoporous materials. Inorganic enzyme mimics lack the cooperativity seen in enzymes, so if the mimics come within the 5% of rate of the enzymatic catalysis such effects are marked. [Fe(IV)(2)(=O)(2)(HPTP)](4+) has a significantly higher selectivity for the secondary versus tertiary CH bonds in the oxidation of adamantane, such behavior is reminiscent of this observed for MMO, where the selectivity for primary > secondary > tertiary C-H bonds is observed. The [Fe-2(HPTB)(mu-OH)](4+) complex is generally more selective in oxidation reactions. In solution [Fe-2(HPTP)(mu-OH)](4+) also shows a higher extent of secondary oxidation of alcohols to consequent oxidation products. The theoretical study of the catalytic hydrocarbon activation of such complexes is studied and the orbital organization of the active sites is probed. Upon activation with oxygen sites of the form [Fe(III)(2)(mu-eta(1):eta(1)-O-2)(HPTP)](4+) (1) and [Fe(IV)(2)(=O)2(HPTP)](4+) (2) appear to be active in catalysis. The mu-eta(1):eta(1)-O-2 mode is slightly lower in energy (more stable) than the O=Fe-O-Fe=O bis-ferryl (reactive site of our model complexes. Overall the reaction with methane is exothermic by 50.56 kcal/mol. (C) 2003 Elsevier Science B.V. All rights reserved.