The role of synergic interaction in transition state formation for the aldol reaction on a metal oxide catalyst: a DFT investigation

Abstract

This contribution highlights an eight-membered ring transition state for the aldol reaction of propanal on O-terminated ZrO₂(111) and CeO₂(111) surfaces. The relative heights of activation barriers for α-H abstraction and nucleophilic addition are controlled by surface acid–base pair strength. We report the first theoretical evidence of an alternative to the Zimmerman–Traxler model.