Theoretical study of high performance hydrocarbon-based ion-exchange membranes

Fukushima Akinori, Sakai Hironori, Tokumasu Takashi

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)


To obtain a basic insight for developing hydrocarbon based polymer membranes that have high proton conductivity, we designed new molecules by introducing the sulfonyl group (SO2) into various positions of benzene sulfonic acid and analyze their deprotonation reaction. We evaluated the activation and stabilization energies of deprotonation reactions of these model molecules with three water molecules. The energies were highly dependent on the positions of the sulfonyl group. For the case of a sulfonyl group introduced between the carbon and sulfur atom of the sulfonic group (SO3H), the activation energy decreased and the stabilization energy increased. These changes were attributed to the charge distribution around the oxygen atoms averaged owing to the high electronegativity of the sulfonyl group. Our results suggest that introducing highly electronegative functional groups can improve the performance of hydrocarbon-based membranes, without the need for fluorine atoms.

Original languageEnglish
Pages (from-to)44-48
Number of pages5
JournalComputational and Theoretical Chemistry
Publication statusPublished - 2017 Dec 1


  • Benzene sulfonate acid
  • Hydrocarbon type membrane
  • Molecular design
  • Sulfonyl group

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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