Title A stable saddle-shaped polycyclic hydrocarbon with an open-shell singlet ground state
Date 13.03.2017
Number 52986
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=39 days). The crystal structure unambiguously shows a novel saddle-shaped p-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 0.92 eV, which is consistent with the electrochemical analysis and further supported by density functional theory (DFT) calculations.
Publisher Angewandte Chemie
Identifier 0
Citation Angewandte Chemie 129 (2017) 3328-3332
Authors Ma, J. ; Liu, J. ; Baumgarten, M. ; Fu, Y. ; Tan, Y.-Z. ; Schellhammer, K. S. ; Ortmann, F. ; Cuniberti, G. ; Komber, H. ; Berger, R. ; Müllen, K. ; Feng, X.

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