Abstract
In this paper we have performed a theoretical investigation via Semiempirical and Density Functional Theory (DFT) calculations in order to evaluate structural, energetic, and electronic properties related to pristine poly(p-phenylene) oligomers (PPPs) and push–pull derivatives and their respective β-cyclodextrin (CD) based insulated molecular wires (MWs). As the main result, we have concluded that the PPP oligomer substituted by the NH2/NO2push–pull group presented the lowest HOMO-LUMO gap (Eg) among the other nine possible push–pull studied. After the encapsulation process of two selected structures (pristine (PPP)4 and [NH2–(PPP)4-NO2] derivative) into β-CD dimeric tube, apart from the notorious increase in the dipole moments of the MWs studied compared to their non-insulated forms, it was also possible to observe that the PPPs conductive properties have been maintained when the protective cylindrical coating was used. Finally, it was verified that the MWs formation process is thermodynamically favorable.
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