Mechanistic Insights into Catalytic Deoxygenation Aldol Condensation and Esterification over Metal Oxides

Herein we utilized first principle density functional theory to examine and identify kinetic-determining features for aldol condensation of carbonyl species over TiO₂, ZrO₂ and ZnO.  Results stress the importance of enolate stabilization via surface coulombic interaction, weak-weak acid-base catalytic site pairs, and minimized steric repulsions between coupling oxygenates.