Publication: Benzo[cd]triangulene: A Spin 1/2 Graphene Fragment
Benzo[cd]triangulene: A Spin 1/2 Graphene Fragment
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Ravat, P., Blacque, O., & Juricek, M. (2020). Benzo[cd]triangulene: A Spin 1/2 Graphene Fragment. Journal of Organic Chemistry, 85(1), 92–100. https://doi.org/10.1021/acs.joc.9b02163
Abstract
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Abstract
How does edge modification affect spin distribution in open-shell graphene fragments? We investigated this effect by analyzing spin-delocalization in benzo[cd]-triangulene, a spin 1/2 graphene fragment composed of seven benzenoid rings fused in a hybrid zigzag/armchair fashion. Six rings of this system form the core of Clar’s hydrocarbon triangulene, to which an additional ring is annulated in the zigzag region. The singly occupied molecular orbital (SOMO) of this hydrocarbon radical resembles both SOMOs of triangulene, but the spin d
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- Ravat, Prince
- Blacque, Olivier
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Ravat, P., Blacque, O., & Juricek, M. (2020). Benzo[cd]triangulene: A Spin 1/2 Graphene Fragment. Journal of Organic Chemistry, 85(1), 92–100. https://doi.org/10.1021/acs.joc.9b02163
