RSC Advances · 2016 · 36 citations · 45 references
Base-catalyzed Knoevenagel ReactionChemical EngineeringNovel OrganocatalystsEngineeringReliable Theoretical CalculationOrganic ChemistryFree Energy ProfileReaction IntermediateCatalysisMolecular CatalysisChemistryReaction ProcessAsymmetric CatalysisChemical KineticsCatalytic Synthesis
A reliable theoretical calculation of the free energy profile of a base-catalyzed Knoevenagel reaction shows that hydroxide ion elimination step is rate determining.
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Aleksandr V. Marenich, Christopher J. Cramer, Donald G. Truhlar · The Journal of Physical Chemistry B · 2009 · 16.7K citations