Abstract
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 language | English |
|---|---|
| Pages (from-to) | 2739-2741 |
| Number of pages | 3 |
| Journal | Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers |
| Volume | 41 |
| Issue number | 4 B |
| DOIs | |
| Publication status | Published - 2002 Apr |
Keywords
- Inclusion compound
- Insulated molecular wire
- ONIOM method
- Polyaniline
- β-cyclodextrin
ASJC Scopus subject areas
- Engineering(all)
- Physics and Astronomy(all)