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

Aniket Hande (1) , Patrick Baylère (1) , Piotr Kaszyński (2, 3) , Anna Chrostowska (3)

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux
2 MTSU - Middle Tennessee State University [Murfreesboro]
3 University of Lódź

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.

Domains: Organic chemistry; Inorganic chemistry; Material chemistry; Theoretical and/or physical chemistry

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⟩