Effect of π-System Extension on the Ionization Energy of the Planar Blatter Radical: Experimental and Theoretical Studies - Université de Pau et des Pays de l'Adour Access content directly
Journal Articles Journal of Physical Chemistry A Year : 2020

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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Dates and versions

hal-03049244 , version 1 (09-12-2020)

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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, 2020, 124, pp.9777 - 9782. ⟨10.1021/acs.jpca.0c07900⟩. ⟨hal-03049244⟩
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