Predicting the catalytic activity of azolium-based halogen bond donors: an experimentally-verified theoretical study
Alexandra A. Sysoeva, Alexander S. Novikov, Mikhail V. Il’in, Vitalii V. Suslonov, Dmitrii S. Bolotin
Abstract
, halogen abstraction and carbonyl activation). The predictive ability of the applied approach was confirmed experimentally. It was also determined that the catalytic activity of azolium-based halogen bond donors was generally governed by the structure of the azolium cycle, whereas the substituents on the heterocycle had a limited impact on the activity. Ultimately, this study highlighted four of the most promising azolium halogen bond donors, which are expected to exhibit high catalytic activity.
Topics & Concepts
Halogen bondHalogenCatalysisAtom (system on chip)ChemistryGibbs free energyBond energyComputational chemistryCombinatorial chemistryMaterials scienceMoleculeOrganic chemistryThermodynamicsComputer scienceEmbedded systemAlkylPhysicsN-Heterocyclic Carbenes in Organic and Inorganic ChemistryAsymmetric Hydrogenation and CatalysisCatalytic Cross-Coupling Reactions