Effect of Exocyclic Substituents and π-System Length on the Electronic Structure of Chichibabin Diradical(oid)s

[Image: see text] The ground state (GS) of Chichibabin’s polycyclic hydrocarbons (CPHs) can be singlet [open- or closed-shell (OSS or CS)] or triplet (T), depending on the elongation of the π-system and the exocyclic substituents. CPHs with either a small singlet–triplet energy gap (ΔE(ST)) or even...

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Detalles Bibliográficos
Autores principales: Escayola, Sílvia, Callís, Marc, Poater, Albert, Solà, Miquel
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6648453/
https://www.ncbi.nlm.nih.gov/pubmed/31460182
http://dx.doi.org/10.1021/acsomega.9b00916

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6648453/
https://www.ncbi.nlm.nih.gov/pubmed/31460182
http://dx.doi.org/10.1021/acsomega.9b00916

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