Aromaticity and Magnetic Behavior in Benzenoids: Unraveling Ring Current Combinations

Luis Leyva-Parra, Ricardo Pino-Rios, Diego Inostroza, Miquel Solà, Mercedes Alonso, William Tiznado

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

Nowadays, an active research topic is the connection between Clar's rule, aromaticity, and magnetic properties of polycyclic benzenoid hydrocarbons. In the present work, we employ a meticulous magnetically induced current density analysis to define the net current flowing through any cyclic circuit, connecting it to aromaticity based on the ring current concept. Our investigation reveals that the analyzed polycyclic systems display a prominent global ring current, contrasting with subdued semi-local and local ring currents. These patterns align with Clar's aromatic π-sextets only in cases where migrating π-sextet structures are invoked. The results of this study will enrich our comprehension of aromaticity and magnetic behavior in such systems, offering significant insights into coexisting ring current circuits in these systems.

Original languageEnglish
Article numbere202302415
JournalChemistry - A European Journal
Volume30
Issue number1
DOIs
Publication statusPublished - 2 Jan 2024

Keywords

  • aromaticity
  • Clar's aromatic π-sextets
  • polycyclic benzenoid hydrocarbons
  • ring currents

ASJC Scopus subject areas

  • Catalysis
  • General Chemistry
  • Organic Chemistry

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