Engineering non-ionic carbon super- and hyperbases by a computational DFT approach: substituted allenes have unprecedented cation affinities
Hamid Saeidian, Zohreh Mirjafary
Abstract
DFT calculations reveal that allenes substituted by a cyclopropene or a methylenecyclopropene group, offer suitable scaffolds for tailoring powerful carbon bases. The protonation at C(sp) site provide superbases with PAs = 879–1218 kJ mol<sup>−1</sup>.
Topics & Concepts
ChemistryProtonationAffinitiesCyclopropeneIonic bondingComputational chemistryCarbon fibersIonStereochemistryMedicinal chemistryOrganic chemistryComposite numberMaterials scienceComposite materialCyclopropane Reaction MechanismsSynthesis and Properties of Aromatic CompoundsMolecular Junctions and Nanostructures