title: Quantifying the role of anion-π interactions in anion-π catalysis.
abstract: Matile et al. introduced the concept of anion-π catalysis [Angew. Chem., Int. Ed. 2013, 52, 9940; J. Am. Chem. Soc. 2014, 136, 2101], reporting naphthalene diimide (NDI)-based organocatalysts for the Kemp elimination reaction. We report computational analyses of the operative noncovalent interactions, revealing that anion-π interactions actually increase the activation barriers for some of these catalyzed reactions. We propose new catalysts that are predicted to achieve significant lowering of the activation energy through anion-π interactions.
authors.affiliation: Department of Chemistry, Texas A&M University , College Station, Texas 77842, United States.
authors.forename: Tongxiang
authors.initials: T
authors.lastname: Lu
authors.forename: Steven E
authors.initials: SE
authors.lastname: Wheeler