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@ARTICLE{Mokhtari:872616,
      author       = {Mokhtari, Mehrdad and Eslamibidgoli, Mohammad Javad and
                      Eikerling, Michael H.},
      title        = {{E}lectronic {S}tructure and {C}onformational {P}roperties
                      of {P}olybenzimidazole-{B}ased {I}onenes—{A} {D}ensity
                      {F}unctional {T}heory {I}nvestigation},
      journal      = {ACS omega},
      volume       = {5},
      issn         = {2470-1343},
      address      = {Washington, DC},
      publisher    = {ACS Publications},
      reportid     = {FZJ-2020-00109},
      pages        = {1472-1478},
      year         = {2020},
      abstract     = {Polybenzimidazole-based ionenes are explored for use in
                      both alkaline anion-exchange membrane fuel cells and
                      alkaline polymer electrolyzers.
                      Poly-(hexamethyl-p-terphenylbenzimidazolium) (HMT-PMBI), the
                      material of interest in this article, is exceptionally
                      hydroxide-stable and water-insoluble. The impact of the
                      degree of methylation on conformations and electronic
                      structure properties of HMT-PMBI oligomers, from the monomer
                      to the pentamer, is studied with density functional theory
                      calculations. Optimization studies are presented for both
                      the gas phase and in the presence of implicit water. In
                      addition, time-dependent density functional theory is
                      employed to generate the UV–vis absorption spectra of the
                      studied systems. Results are insightful for experimentalists
                      and theorists investigating the impact of synthetic and
                      environmental conditions on the conformation and electronic
                      properties of polybenzimidazole-based membranes.},
      cin          = {IEK-13},
      ddc          = {660},
      cid          = {I:(DE-Juel1)IEK-13-20190226},
      pnm          = {113 - Methods and Concepts for Material Development
                      (POF3-113)},
      pid          = {G:(DE-HGF)POF3-113},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:32010820},
      UT           = {WOS:000510000900024},
      doi          = {10.1021/acsomega.9b03116},
      url          = {https://juser.fz-juelich.de/record/872616},
}