Molecular packing of oligomer chains of poly(p-phenylene vinylene)

The intermolecular forces pertaining to the nucleation mechanism and the solid-state architecture of an eight-ring model oligomer of poly(p-phenylene vinylene) (PPV) have been investigated using molecular mechanics (MM3). An aggregate of PPV has been fully optimized at the MM3 level in order to characterize its packing conformation and crystallographic parameters. The results of this study show that the oligomer chains adopt a packing arrangement of the herringbone-type. Overall, excellent agreement with reported experimental X-ray data on the single crystal structure of an oligomer form of PPV is obtained for both conformational and crystallographic parameters.