A Stable Saddle-Shaped Polycyclic Hydrocarbon with an Open-Shell Singlet Ground State.
Angew Chem Int Ed Engl
; 56(12): 3280-3284, 2017 03 13.
Article
en En
| MEDLINE
| ID: mdl-28198127
ABSTRACT
Diindeno-fused bischrysene, a new diindeno-based polycyclic hydrocarbon (PH), was synthesized and characterized. It was elucidated in detailed experimental and theoretical studies that this cyclopenta-fused PH possesses an open-shell singlet biradical structure in the ground state and exhibits high stability under ambient conditions (t1/2 =39â
days). The crystal structure unambiguously shows a novel saddle-shaped π-conjugated carbon skeleton due to the steric hindrance of the central cove-edged bischrysene unit. UV/Vis spectral measurements revealed that the title molecule has a very narrow optical energy gap of 0.92â
eV, which is consistent with the electrochemical analysis and further supported by density functional theory (DFT) calculations.
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MEDLINE
Idioma:
En
Revista:
Angew Chem Int Ed Engl
Año:
2017
Tipo del documento:
Article
País de afiliación:
Alemania