Transition metal oxides have been extensively used in the literature for the conversion of methane to methanol. Despite the progress made over the past decades, no method with satisfactory performance...

Our high-level calculations show that high-spin NbO electronic states facilitate the methane to methanol transformation via a very efficient radical mechanism, as opposed to the [2+2] mechanism observed for the rest of the low-lying states.

Three groups of dicationic transition metal oxides separated by an oxo wall and oxyl wall.

The ground and excited electronic states of the titled species are investigated with multi-reference configuration interaction and diffuse basis sets. We found that in addition to the valence orbitals, the...