2026-04-14T04:00:39Zhttps://recercat.cat/oai/requestoai:recercat.cat:10256/245472024-06-18T13:59:00Zcom_2072_452955com_2072_2054col_2072_453073
Aromaticity and Magnetic Behavior in Benzenoids: Unraveling Ring Current Combinations
Leyva-Parra, Luis
Pino-Rios, Ricardo
Inostroza, Diego
Solà i Puig, Miquel
Alonso, Mercedes
Tiznado, William
Hidrocarburs aromàtics policíclics
Polycyclic aromatic hydrocarbons
Aromaticitat (Química)
Aromaticity (Chemistry)
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 -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
2024-06-18T13:59:00Z
2024-06-18T13:59:00Z
2024-06-18T13:59:00Z
info:eu-repo/date/embargoEnd/2025-01-02
2024-01-02
info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
peer-reviewed
http://hdl.handle.net/10256/24547
info:eu-repo/semantics/altIdentifier/doi/10.1002/chem.202302415
info:eu-repo/semantics/altIdentifier/issn/0947-6539
info:eu-repo/semantics/altIdentifier/eissn/1521-3765
Tots els drets reservats
info:eu-repo/semantics/embargoedAccess
Wiley
© Chemistry-A European Journal, 2024, vol. 30, núm. 1, p. e202302415
Leyva-Parra, Luis Pino-Rios, Ricardo Inostroza, Diego Solà i Puig, Miquel Alonso, Mercedes Tiznado, William 2024 Aromaticity and Magnetic Behavior in Benzenoids: Unraveling Ring Current Combinations Chemistry-A European Journal 30 1 e202302415