Publications by authors named "Isabella S Demachkie"
Intramolecular Charge Transfer in Antiaromatic Donor/Acceptor-Fused s-Indacenes.
Angew Chem Int Ed Engl
December 2024
Herein we report the synthesis and characterization of four donor/acceptor-fused s-indacenes via the late-stage oxidation of a family of unsymmetrical benzofuran/benzothiophene-s-indacene regioisomers. A thorough study of their properties through experimental and computational analysis has revealed the effect of asymmetry on the molecular properties associated with antiaromaticity, as well as a strong correlation between antiaromaticity and intramolecular charge transfer (ICT). The strength of the charge transfer depends on the fusion orientation of the donor and acceptor motifs relative to the s-indacene core.
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- * The study uses computational methods to investigate how heteroatoms and heterocyclic fusion influence antiaromaticity in -indacene, revealing that both factors significantly impact stability, with the position of substitution being crucial.
- * The research highlights that while heteroatom effects are stronger, heterocycle fusion still plays a role, and understanding these interactions can help design more stable antiaromatic compounds for electronic applications.