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1 article(s) from Casado, Juan

Oxidation of [3]naphthylenes to cations and dications converts local paratropicity into global diatropicity

Abel Cárdenas,
Zexin Jin,
Yong Ni,
Jishan Wu,
Yan Xia,
Francisco Javier Ramírez and
Juan Casado

Beilstein J. Org. Chem. 2025, 21, 277–285, doi:10.3762/bjoc.21.20

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Figure 1: Chemical structures of heptacene, diindenoanthracene (DIAn), and the molecules of 1 and 2 studied i...

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Figure 2: Cyclic voltammograms of 1 and 2.

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Figure 3: UV–vis–NIR electronic absorption spectra of 1 (top) and 2 (bottom) during the electrochemical oxida...

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Figure 4: Top: B3LYP/6-311G(d,p) theoretical Raman spectrum of an unsubstituted model of 1 (denoted as m-1 do...

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Figure 5: FT-Raman spectra in CH₂Cl₂ (approx. 10⁻² to 10⁻³ M) of: top) 1 (black), 1^•+ (blue), and 1²⁺ (red). ...

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Figure 6: Force constants for the CC stretching vibrational coordinates of the neutral (black), radical catio...

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Figure 7: NICS-XY scans, at the (U)B3LYP/6-311G(d,p) level, for neutral m-1 and m-2 (black) and for their oxi...

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Figure 8: ACID plots at the CSGT-B3LYP/6-311G(d,p) level for dicationic species m-1²⁺ (top) and m-2²⁺ (bottom...

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Published 05 Feb 2025

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