Dibenzocycloheptatriene as end-group of Thiele and tetrabenzo-Chichibabin hydrocarbons

Thiele (Th) and tetrabenzo-Chichibabin (TBC) derivatives with terminal dibenzocycloheptatriene (DBHept) units were prepared. A clear correlation between their electronic and molecular structures was stablished. Insights into their closed- or open-shell ground states were gained, where particular con...

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Published inChemical communications (Cambridge, England) Vol. 56; no. 84; pp. 12813 - 12816
Main Authors Jiménez, Vicente G, Mayorga-Burrezo, Paula, Blanco, Victor, Lloveras, Vega, Gómez-García, Carlos J, Šolomek, Tomáš, Cuerva, Juan M, Veciana, Jaume, Campaña, Araceli G
Format Journal Article
LanguageEnglish
Published CAMBRIDGE Royal Soc Chemistry 28.10.2020
Royal Society of Chemistry
Subjects
Chemistry
Chemistry, Multidisciplinary
Crystallography
Molecular structure
Physical Sciences
Science & Technology
TRANSITION
STATES
POLYCYCLIC AROMATIC-HYDROCARBON
AGGREGATION-INDUCED EMISSION
QUINODIMETHANES
CLOSED-SHELL
DIRADICALOIDS
SINGLET
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Summary:Thiele (Th) and tetrabenzo-Chichibabin (TBC) derivatives with terminal dibenzocycloheptatriene (DBHept) units were prepared. A clear correlation between their electronic and molecular structures was stablished. Insights into their closed- or open-shell ground states were gained, where particular contribution of the heptagonal carbocycles as end-groups was proved. Remarkably, a thermally accessible triplet diradical configuration was confirmed for the DBHept-TBC compound. A new class of Thiele and tetrabenzo-Chichibabin hydrocarbons including tropone units as end groups is presented.
Bibliography:For ESI and crystallographic data in CIF or other electronic format see DOI
2012098
Electronic supplementary information (ESI) available: Synthetic procedures, further details and additional figures. CCDC
2012097
10.1039/d0cc04489j
and
European Research Council (ERC)
Swiss National Science Foundation (SNF)
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:1359-7345
1364-548X
DOI:10.1039/d0cc04489j