Computational Study on the Boundary Between the Concerted and Stepwise Mechanism of Bimolecular S<sub>N</sub>Ar Reactions
Simon Rohrbach, John A. Murphy, Tell Tuttle
Abstract
Ar reactions. Moreover, the electron affinity is used as a simple descriptor to make a prediction on whether a given aryl fluoride substrate favors a concerted or stepwise mechanism.
Topics & Concepts
ChemistryNucleophilic aromatic substitutionConcerted reactionMechanism (biology)Computational chemistryNucleophileArylReaction mechanismStepwise reactionNucleophilic substitutionStereochemistryOrganic chemistryKineticsCatalysisReaction rate constantOrder of reactionAlkylPhysicsPhilosophyEpistemologyQuantum mechanicsChemical Reaction MechanismsOrganic Chemistry Cycloaddition ReactionsCyclopropane Reaction Mechanisms