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

(1) , (1) , (2, 3) , (3)
1
2
3

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.
Vignette du fichier
PES_JPCA.pdf (562.77 Ko) Télécharger le fichier

Dates and versions

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

Identifiers

Cite

Aniket A 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⟩
47 View
88 Download

Altmetric

Share

Gmail Facebook Twitter LinkedIn More