Theoretical investigation of the gas-phase Mn(+)- and Co(+)-catalyzed oxidation of benzene by N(2)O.


The gas-phase Mn(+)- and Co(+)-mediated oxidation of benzene by N(2)O has been theoretically investigated using density functional theory. The geometries and energies of all the stationary points involved are located. Two different oxidation mechanisms, i.e., mediated by M(+)(benzene) and MO(+), are taken into account. In the former catalytic cycle, benzene… (More)
DOI: 10.1039/b901019j