Enhanced reactivity of carbonyl compounds on MgO surface: A computational study

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 CO 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.

The variations of the electrostatic potential at C nucleus of the CO group in carbonyl molecules adsorbed on MgO surface show substantial increase of its partial positive charge leading to higher susceptibility of the functional group to electrophilic attack.Figure optionsDownload high-quality image (232 K)Download as PowerPoint slideHighlights
► Adsorption of carbonyl derivatives on regular MgO(0 0 1) was theoretically modeled.
► The activation of the organic molecules was analyzed by means of different reactivity indices derived from density functional theory data.
► The influence of the support and the substituent effect on reactivity were also discussed.