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

The structural configuration of polyaniline in beta-cyclodextrins (beta-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 beta-CDs is similar to a planar structure. There is no charge transfer between beta-CD and polyaniline; also, the electronic structure of polyaniline in beta-CDs is almost the same as that of the planar conformation. This indicates that beta-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 (beta-CD-polyaniline) and it can support the realization of an insulated molecular wire based on this complex for molecular electronic devices.