Theoretical study on inclusion complex of polyaniline covered by cyclodextrins for molecular device

Rodion V. Belosludov, Hiroshi Mizuseki, Kyoko Ichinoseki, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

29 Citations (Scopus)


The structural configuration of polyaniline in β-cyclodextrins (β-CDs) has been investigated by the two-layered own N-layered integrated molecular orbital and molecular mechanics (ONIOM) method, which includes both quantum mechanics and molecular mechanics calculations. It has been found that the configuration of polyaniline in β-CDs is similar to a planar structure. There is no charge transfer between β-CD and polyaniline; also, the electronic structure of polyaniline in β-CDs is almost the same as that of the planar conformation. This indicates that β-CD molecules can be used as insulated molecular nanotube for stabilization of the isolated near-planar configuration of polyaniline, which is in good agreement with experimental results. The stoichiometry of this inclusion compound is 1:1 (β-CD-polyaniline) and it can support the realization of an insulated molecular wire based on this complex for molecular electronic devices.

Original languageEnglish
Pages (from-to)2739-2741
Number of pages3
JournalJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Issue number4 B
Publication statusPublished - 2002 Apr


  • Inclusion compound
  • Insulated molecular wire
  • ONIOM method
  • Polyaniline
  • β-cyclodextrin

ASJC Scopus subject areas

  • Engineering(all)
  • Physics and Astronomy(all)


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