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Effect of π‑System Extension on the Ionization Energy of the Planar Blatter Radical: Experimental and Theoretical Studies

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journal contribution
posted on 17.11.2020, 02:29 by Aniket A. Hande, Patrick Baylère, Piotr Kaszyński, Anna Chrostowska
Fusion of benzene, naphthalene, and phenalene rings with the D ring of the planar Blatter radical leads to extension of the π-system and increased spin delocalization. The effect of this π-extension and the position of the ring fusion on the electronic structure of the radicals was investigated by UV-photoelectron spectroscopy and DFT CAM-B3LYP/6-311G­(d,p) method. The experimental data obtained for 3 out of 8 derivatives were correlated with DFT-derived ionization energies.