Dibenzocycloheptatriene as end-group of Thiele and tetrabenzo-Chichibabin hydrocarbons García Jiménez, Vicente Blanco Suárez, Víctor Cuerva Carvajal, Juan Manuel González Campaña, Araceli The authors are grateful for the financial support from: MICIU/FEDER/AEI, Spain (PG2018-101181-B-I00, PGC2018-095808B-I00, MAT2016-80826-R, FIP-2018-HECTIC-PTM, Prometeo2019/076 and the "Severo Ochoa" Programme for Centres of Excellence in R & D; SEV-2015-0496), the European Research Council (ERC) (677023), DGR (Catalunya) (2017-SGR-918), and SNSF (Switzerland, TS., PZ00P2_174175). We thank the CSIRC-Alhambra and SciCore (Basel, Switzerland) for supercomputing facilities and the Servei de RMN, UAB, for instrument time. 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 theDBHept-TBCcompound. 2021-05-20T11:19:50Z 2021-05-20T11:19:50Z 2020-09-17 info:eu-repo/semantics/article Chem. Commun., 2020, 56, 12813. [10.1039/d0cc04489j] http://hdl.handle.net/10481/68590 10.1039/d0cc04489j eng info:eu-repo/grantAgreement/EC/H2020/677023 http://creativecommons.org/licenses/by-nc/3.0/es/ info:eu-repo/semantics/openAccess Atribución-NoComercial 3.0 España Royal Society of Chemistry