Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 61, Issue 44, Pages -Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.202209138
Keywords
annulenes; antiaromaticity; diradical character; electron correlation; hybridization energy
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Funding
- MINECO/FEDER of the Spanish Government [PGC2018-098533-B-100, PID2021-127127NB I00, RED2018-102815-T]
- Junta de Andalucia [UMA18FEDERJA057]
- NSF [CHE-2107820, CHE-1954389]
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This article provides conceptual connections between [4n] Huckel antiaromaticity, disjoint orbitals, correlation energy, pro-aromaticity and diradical character for a variety of extended pi-conjugated systems, including nanographenes and polycyclic aromatic radicals. Understanding these structure-property relationships is beneficial for establishing design guidelines for diradicaloids.
The conceptual connections between [4n] Huckel antiaromaticity, disjoint orbitals, correlation energy, pro-aromaticity and diradical character for a variety of extended pi-conjugated systems, including some salient recent examples of nanographenes and polycyclic aromatic radicals, are provided based on their [4n]annulene peripheries. The realization of such structure-property relationships has led to a beneficial pedagogic exercise establishing design guidelines for diradicaloids. The antiaromatic fingerprint of the [4n]annulene peripheries upon orbital interactions due to internal covalent connectors gives insights into the diradicaloid property of a diversity of pi-conjugated molecules that have fascinated chemists recently.
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