Computational electrochemistry study of 16 isoindole-4,7-diones as candidates for organic cathode materials

Christoffer Karlsson*, Erik Jämstorp, Maria Strømme, Martin Sjödin

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

42 Citations (Scopus)


Prediction of the redox behavior of electroactive molecules enables screening of a variety of compounds and can serve as a guideline in the search for organic molecules for use as cathode materials in, for example, Li ion batteries. In this study, we present a computational strategy, based on density functional theory, to calculate redox potentials and acid dissociation constants for a series of 16 isoindole-4,7-dione (IID) derivatives. The calculations take all possible electron and proton transfers into account, and the results were found to correlate very well with electrochemical and spectroscopic measurements. The possibility of polymerizing the IID derivatives was also assessed computationally, as polymerization serves as a straightforward route to immobilize the active material. Three of the considered IIDs (5,6-dicyano-2-methyl-isoindole-4,7-dione, 5,6-dihydroxy-2-methyl-isoindole-4,7- dione, and 2-methyl-5-(trifluoromethyl)-isoindole-4,7-dione) are predicted to be particularly interesting for making polymers for organic cathodes because these are calculated to have high redox potentials and high specific capacities and to be readily polymerizable. The presented strategy is general and can be applied in the prediction of the electrochemical behavior of quinones as well as other systems involving proton and electron transfers.

Original languageEnglish
Pages (from-to)3793-3801
Number of pages9
JournalJournal of Physical Chemistry C
Issue number5
Publication statusPublished - 2012 Feb 9
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry


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