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@ARTICLE{Tipp:1023016,
      author       = {Tipp, Fabian P. and Fraser, Kate and Eslamibidgoli,
                      Mohammad J. and Malek, Kourosh and Holdcroft, Steven and
                      Eikerling, Michael H.},
      title        = {{S}tability {D}escriptors for ({B}enz)imidazolium-{B}ased
                      {A}nion {E}xchange {M}embranes},
      journal      = {Macromolecules},
      volume       = {57},
      issn         = {0024-9297},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {FZJ-2024-01599},
      pages        = {1734–1743},
      year         = {2024},
      abstract     = {(Benz)imidazolium-based polymers are a promising class of
                      anion exchange membrane materials for alkaline fuel cells
                      and electrolyzers. This study focuses on the alkaline
                      stability of (benz)imidazolium-based compounds by exploring
                      the relationship between molecular structure and degradation
                      rate. A correlation analysis, using ab initio quantum
                      chemical calculations, reveals suitable stability
                      descriptors for three types of compounds, namely,
                      benzimidazoliums, penta-substituted imidazoliums, and
                      bis-arylimidazoliums. The strongest correlation is found
                      between the Gibbs free energy change of the C-2 hydroxide
                      attack step and the experimental stability. Notably, the
                      activation energy and Gibbs free energy change of the
                      hydroxide attack on C-2 display a high correlation.
                      Identifying computationally efficient descriptors is a
                      crucial prerequisite for the screening and inverse molecular
                      design of imidazolium-based compounds with high alkaline
                      stability},
      cin          = {IEK-13},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-13-20190226},
      pnm          = {1215 - Simulations, Theory, Optics, and Analytics (STOA)
                      (POF4-121)},
      pid          = {G:(DE-HGF)POF4-1215},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:001163310700001},
      doi          = {10.1021/acs.macromol.3c02294},
      url          = {https://juser.fz-juelich.de/record/1023016},
}