Theoretical aspects of methane dissociation and hydroxylation on metal oxide diatomics in the gas phase
(EN)
Stiakaki, M.-A. D.
(EN)
Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας
(EL)
Stiakaki, M.-A. D.
(EN)
The selective activation of C-H bond in methane as an initial stage for subsequent formation of either Cx and higher hydrocarbon derivatives or CI oxygenates using gas phase "�superbasic"� metal oxide diatomics (e.g. LiO, BeO, AlO, MgO and CdO) has been studied theoretically at the PM3 and MNDO levels. The most important parts of the potential energy hypersurfaces, along with the fully optimized structures of the transition states and the energetics of the reactions are analyzed and discussed. All reactions were found to be exothermic, but with relatively high barriers following the trend: Cd0 x Be0 < LiO z MgO = AlO. Both reactivity and selectivity of the metal oxide diatomics are strongly correlated with the oxygen atom"™s electro or nucleophilic character which in turn is determined by the nature of the metal atom.
(EN)
