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How do the Hückel and Baird Rules Fade away in Annulenes?

Two of the most popular rules to characterize the aromaticity of molecules are those due to Hückel and Baird, which govern the aromaticity of singlet and triplet states. In this work, we study how these rules fade away as the ring structure increases and an optimal overlap between p orbitals is no l...

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Vydáno v:Molecules
Hlavní autoři: Casademont-Reig, Irene, Ramos-Cordoba, Eloy, Torrent-Sucarrat, Miquel, Matito, Eduard
Médium: Artigo
Jazyk:Inglês
Vydáno: MDPI 2020
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC7037833/
https://ncbi.nlm.nih.gov/pubmed/32045990
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules25030711
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