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