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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2019
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| 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 |