Theoretical study of molecular enamel wires based on polythiophene-cyclodextrin inclusion complexes

Rodion V. Belosludov, Hiroyuki Sato, Amir A. Farajian, Hiroshi Mizuseki, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

The structural configurations and electronic properties of polythiophene-cyclodextrin (PT-CD) inclusion complexes have been investigated by a combined quantum mechanics and molecular mechanics method. The results show that the structure of n-type PT in CDs has a quinoidlike form. In the cases of β-cyclodextrins and cross-linking α-cyclodextrins the electronic structure of polythiophene is almost the same as that of polythiophene in free space. The dopants are located outside the CDs, and hence for realization of a doped polymer chain it is important to control the separation distance between CDs, which can be easily achieved in the case of a molecular nanotube of cross-linking α-CDs.

Original languageEnglish
Pages (from-to)1/[195]-10/[204]
JournalMolecular crystals and liquid crystals
Volume406
DOIs
Publication statusPublished - 2003

Keywords

  • Density functional theory
  • HOMO
  • LUMO
  • Polythiophene
  • α-CD
  • β-CD

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

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