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. 2015 Nov 16;54(47):13980-4.
doi: 10.1002/anie.201507039. Epub 2015 Sep 9.

Perylene Bisimide Radicals and Biradicals: Synthesis and Molecular Properties

David Schmidt  1 , Minjung Son  2 , Jong Min Lim  2 , Mei-Jin Lin  1 , Ivo Krummenacher  3 , Holger Braunschweig  3 , Dongho Kim  4 , Frank Würthner  5
Affiliations

Perylene Bisimide Radicals and Biradicals: Synthesis and Molecular Properties

David Schmidt et al. Angew Chem Int Ed Engl. .

Abstract

Unprecedented neutral perylene-3,4:9,10-tetracarboxylic acid bisimide (PBI) radicals and biradicals were synthesized by facile chemical oxidation of 4-hydroxyaryl-substituted PBIs. Subsequent characterization by optical and magnetic spectroscopic techniques, as well as quantum chemical calculations, revealed an open-shell singlet biradical ground state for the PBI biradical OS-2(..) (〈s(2)〉=1.2191) with a relatively small singlet-triplet energy gap of 0.041 eV and a large singlet biradical character of y=0.72.

Keywords: biradicals; dyes; perylene bisimides; pigments; radicals.

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