Dibenzocycloheptatriene as end-group of Thiele and tetrabenzo-Chichibabin hydrocarbons
| Autor: | Vicente G. Jiménez, Araceli G. Campaña, Tomáš Šolomek, Paula Mayorga-Burrezo, Jaume Veciana, Carlos J. Gómez-García, Víctor Blanco, Juan M. Cuerva, Vega Lloveras |
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| Přispěvatelé: | Ministerio de Ciencia, Innovación y Universidades (España), European Research Council, Generalitat de Catalunya, Swiss National Science Foundation |
| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
Singlet
Aggregation-induced emission Polycyclic aromatic hydrocarbon 010402 general chemistry 01 natural sciences Catalysis Closed-shell Computational chemistry Materials Chemistry Singlet state Open shell chemistry.chemical_classification 010405 organic chemistry Chemistry Diradical Metals and Alloys General Chemistry 3. Good health 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials End-group Terminal (electronics) Ceramics and Composites Polycyclic aromatic-hydrocarbon |
| Zdroj: | Digibug: Repositorio Institucional de la Universidad de Granada Universidad de Granada (UGR) Digibug. Repositorio Institucional de la Universidad de Granada instname Digital.CSIC. Repositorio Institucional del CSIC Chemical Communications |
| Popis: | 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. MICIU/FEDER/AEI, Spain PG2018-101181-B-I00 PGC2018-095808B-I00 MAT2016-80826-R FIP-2018-HECTIC-PTM Prometeo2019/076 MICIU/FEDER/AEI, Spain ("Severo Ochoa" Programme for Centres of Excellence in RD) SEV-2015-0496 European Research Council (ERC) 677023 DGR (Catalunya) 2017-SGR-918 Swiss National Science Foundation (SNSF) PZ00P2_174175 |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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