The structural configurations of inclusion complexes between conjugated polymer and cyclodextrin molecules (CD) have been investigated by the combined quantum mechanics/molecular mechanics (QM/MM) method. It has been found that the configuration of polythiophene in CDs is close to a planar structure. In the cases of β-CDs and molecular nanotubes of cross-linking α-CDs, there is no charge transfer between CDs and polythiophene, and the electronic structure of polythiophene is almost the same as that of the most stable conformation of polythiophene in free space. This indicates that these CD complexes can be used as "insulated" molecular nanotubes for stabilization of the isolated near-planar configuration of polythiophene. Moreover, the metallic form of the polyaniline chain can also be covered by these insulated molecular nanotubes. These results in combination with experimental data can contribute to the realization of a molecular enamel wire based on these inclusion complexes for application in molecular electronic devices.
- Cross-linking α-CD molecular nanotube
- Inclusion compound
- Molecular enamel wire
- QM/MM method