Dibenzocycloheptatriene as end-group of Thiele and tetrabenzo-Chichibabin hydrocarbons
Vicente G. Jiménez, Paula Mayorga Burrezo, Víctor Blanco, Vega Lloveras, Carlos J. Gómez‐García, Tomáš Šolomek, Juan M. Cuerva, Jaume Veciana, Araceli G. Campaña
Abstract
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.
Topics & Concepts
DiradicalOpen shellChemistryGroup (periodic table)Computational chemistryStereochemistryPhysical chemistryOrganic chemistryPhysicsAtomic physicsSinglet stateExcited stateSynthesis and Properties of Aromatic CompoundsFullerene Chemistry and ApplicationsPorphyrin and Phthalocyanine Chemistry