Theoretical study of charge transfer interactions in methanol adsorbed on magnesium oxide

The adsorption of methanol on a magnesium oxide (1 0 0) surface was analysed using an appropriate cluster for modeling the substrate. Results obtained employing the Hartree–Fock approach with different Gaussian basis sets were compared. Several aspects of the adsorption mechanism were analysed using the natural bond orbitals method. It was found that a H-bond type interaction is present between a surface oxygen anion and the hydrogen belonging to the methanol hydroxyl group. This interaction produced a weakening of the O–H methanol bond.