Abstract
The paper analyzes the activation of carbonyl derivatives on regular MgO(0 0 1) surface based on appropriate reactivity descriptors derived from density functional theory computations. The carbonyl molecules adsorbed on the surface were found activated for nucleophilic addition reaction due to polarization of the C O bond and increased electrophilicity, in particular of the carbon atom. The influence of the support was discussed in terms of electrostatic field and polarization of the electron density in the adsorbate. The substituent effect on reactivity for isolated and adsorbed molecules was also characterized.
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