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

Abstract : 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.
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https://hal-univ-pau.archives-ouvertes.fr/hal-03049244
Contributor : Anna Chrostowska <>
Submitted on : Wednesday, December 9, 2020 - 5:30:13 PM
Last modification on : Tuesday, February 2, 2021 - 2:58:06 PM

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Aniket Hande, Patrick Baylère, Piotr Kaszyński, Anna Chrostowska. Effect of π-System Extension on the Ionization Energy of the Planar Blatter Radical: Experimental and Theoretical Studies. Journal of Physical Chemistry A, American Chemical Society, 2020, 124, pp.9777 - 9782. ⟨10.1021/acs.jpca.0c07900⟩. ⟨hal-03049244⟩

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