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• W2893433282 abstract "Laterally extended zethrenes can be regarded as Z-shaped nanographenes with four zigzag edges, but their synthesis is very challenging. Herein, we report the successful synthesis of by far the largest zethrene molecule, a superoctazethrene (SOZ) derivative SOZ-Cl, in crystalline form. Although the parent SOZ is calculated to have a very large diradical character ( y0 = 81.0%), SOZ-Cl shows reasonable stability ( t1/2 = 64 h under ambient conditions) and can be purified by silica gel column chromatography. It exhibits a small electrochemical energy gap ( Eg = 1.01 eV) and characteristics for open-shell singlet diradicaloids. Compared with a previously reported octazethrene derivative (OZ-TIPS), SOZ-Cl shows much larger diradical character ( y0 = 76.3% vs 43.4%) and smaller singlet-triplet gap (Δ ES-T = -2.30 kcal/mol vs -3.87 kcal/mol). Calculations also demonstrate global aromatic character of SOZ, but the smaller size octazethrene shows local aromaticity." @default.
• W2893433282 created "2018-10-05" @default.
• W2893433282 creator A5002634340 @default.
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• W2893433282 date "2018-09-28" @default.
• W2893433282 modified "2023-09-22" @default.
• W2893433282 title "Superoctazethrene: An Open-Shell Graphene-like Molecule Possessing Large Diradical Character but Still with Reasonable Stability" @default.
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• W2893433282 doi "https://doi.org/10.1021/jacs.8b09075" @default.
• W2893433282 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30264999" @default.
• W2893433282 hasPublicationYear "2018" @default.
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