Abstract:

The microstructures of  organic nanowires with a high mobility, a kind of PPV oligomer substituted by bisurea with alkyl chain (OUPV), were investigated computationally on the basis of monomer, dimer and trimer via DFT/B3LYP method. Then the absorption spectra of the single molecule and the aggregate state were calculated at the level of ZINDO and TDDFT. The results indicate that the intermolecular array of OUPV was attribuled to hydrogen bond interlocked “facetoface” π-π-stacking,  forming  the channels for highlyefficient carriers transfer. Owing to the strong hydrogen bonding interaction, the onedimensional organic nanowires preferentially grew along this direction. The calculated results agree well with the experimental data and phenomena. 

Key words: organic nanowire, aggregated form, high mobility, microstructure, quantum chemistry