Relationship between Ring Current and Aromaticity for Polycyclic π-Systems

DOI

Bibliographic Information

Other Title
  • 多環式π電子系の環電流と芳香族性の関係

Description

Molecular dianions/dications of many polycyclic aromatic hydrocarbons (PAHs) have long been regarded as antiaromatics because of their global paratropic pi-electron current. However, many of them are supposed to be aromatic with positive topological resonance energies (TREs). In order to reconcile such energetic and magnetic criteria of aromaticity, we derived a new TRE-like energetic quantity from the magnetic response of the pi-system and called it a magnetic resonance energy (MRE). MRE was found to be highly correlative with TRE for a variety of PAHs and their molecular dianions/dications. We can now discuss energetic and magnetic criteria of aromaticity unambiguously on this theoretical basis. Many PAH dianions/dications indeed turned out to be aromatic with positive MREs even if they exhibit paratropic currents along the periphery of the pi-system.

Journal

Keywords

Details 詳細情報について

  • CRID
    1390282680713908992
  • NII Article ID
    130004575191
  • DOI
    10.11545/ciqs.tokyo.0.j02.0
  • Data Source
    • JaLC
    • CiNii Articles
  • Abstract License Flag
    Disallowed

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