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- Title
Highly Twisted 1,2:8,9-Dibenzozethrenes: Synthesis, Ground State, and Physical Properties.
- Authors
Sun, Zhe; Zheng, Bin; Hu, Pan; Huang, Kuo‐Wei; Wu, Jishan
- Abstract
Two soluble and stable 1,2:8,9-dibenzozethrene derivatives ( 3 a,b) are synthesized through a palladium-catalyzed cyclodimerization reaction. X-ray crystallographic analysis shows that these molecules are highly twisted owing to congestion at the cove region. Broken-symmetry DFT calculations predict that they have a singlet biradical ground state with a smaller biradical character and a large singlet-triplet energy gap; these predictions are supported by NMR and electronic absorption measurements. They have small energy gaps and exhibit far-red/near-infrared absorption/emission and amphoteric redox behaviors.
- Subjects
GROUND state energy; PALLADIUM catalysts; X-ray crystallography; SYMMETRY breaking; SINGLET state (Quantum mechanics); BIRADICALS synthesis; NUCLEAR magnetic resonance
- Publication
ChemPlusChem, 2014, Vol 79, Issue 11, p1549
- ISSN
2192-6506
- Publication type
Article
- DOI
10.1002/cplu.201402127