Magnetic Resonance Energies of Polycyclic Aromatic Hydrocarbon Molecular Ions

摘要

Magnetic resonance energy(MRE),derived from the magnetic response of a cyclic pi-system,is the first aromatic stabilization energy that does not rely on any hypothetical reference system.MREs for all possible molecular ions of typical polycyclic aromatic hydrocarbons(PAHs)were calculated and characterized.It was found that for all aromatic PAH molecular ions,MRE is highly correlative with topological resonance energy(TRE).