Electronic and Magnetic Properties of Oligomers and Chains of Poly(benzodifurandione) (PBDF), A Highly Conducting n-Type Polymer

Xiaojuan Ni, Hong Li, Jean Luc Brédas

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


The seminal development of highly electrically conducting polyacetylene via oxidative or reductive treatment (“doping”) has continuously inspired the search for other conducting π-conjugated polymers. Recently, poly(benzodifurandione), PBDF, was reported to have unexpected solubility given the absence of side chains and to exhibit an unprecedented, high electrical conductivity upon reduction (“n-doping”), with protons acting as counterions. Here, we theoretically investigate the electronic and magnetic properties of PBDF by taking long oligomers and one-dimensional (1D) periodic chains as model systems. With the oligomer models, we characterize the formation of polarons and bipolarons in n-doped PBDF. Our results indicate that singlet bipolarons tend to be the energetically most favorable species when protons bind to two closely located carbonyl groups in nearest-neighbor benzodifurandione moieties. The calculations on the 1D periodic chain models show that the positions of the protonated carbonyl groups determine the metallic, semiconducting, or insulating nature of a PBDF chain. When the protonated carbonyl groups are all situated on the same side of a PBDF chain, a stable helical chain configuration is found that exhibits ferromagnetic behavior. Our findings elucidate the mechanism of polaron and bipolaron formation in long oligomers of n-doped PBDF and highlight the fascinating electronic and magnetic properties of periodic 1D chains. These studies also provide a stepping stone for investigations of PBDF thin films, for which two- and three-dimensional structures must be considered.

Original languageEnglish (US)
Pages (from-to)5886-5894
Number of pages9
JournalChemistry of Materials
Issue number15
StatePublished - Aug 8 2023
Externally publishedYes

ASJC Scopus subject areas

  • General Chemistry
  • General Chemical Engineering
  • Materials Chemistry


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