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Aromaticity and Magnetic Behavior in Benzenoids: Unraveling Ring Current Combinations.

Authors :
Leyva-Parra L
Pino-Rios R
Inostroza D
Solà M
Alonso M
Tiznado W
Source :
Chemistry (Weinheim an der Bergstrasse, Germany) [Chemistry] 2024 Jan 02; Vol. 30 (1), pp. e202302415. Date of Electronic Publication: 2023 Nov 13.
Publication Year :
2024

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.<br /> (© 2023 Wiley-VCH GmbH.)

Details

Language :
English
ISSN :
1521-3765
Volume :
30
Issue :
1
Database :
MEDLINE
Journal :
Chemistry (Weinheim an der Bergstrasse, Germany)
Publication Type :
Academic Journal
Accession number :
37955853
Full Text :
https://doi.org/10.1002/chem.202302415