Molecular wires formed from native and push-pull derivatives polypyrroles and β-cyclodextrins: A HOMO-LUMO gap theoretical investigation

In the present paper, we performed a theoretical investigation via semiempirical and Density Functional Theory calculations in order to evaluate structural and electronic properties related to the native and push-pull derivatives oligomers of polypyrrole (PPys), as well as their respective molecular wires (MWs) formed from the encapsulation process of PPys into beta-Cyclodextrin (beta-CD). The HOMO-LUMO gaps (E-g) for the PPys before and after the formation of beta-CD based-MWs were calculated. As the main result, after the encapsulation process, there is a maintenance of the PPys semiconductivity, i.e., the process of complexation does not affect the E-g.