Structure–properties correlation of copolymers derived from poly(phenylene vinylene) (PPV)

Bond lengths and Mullikan charges distribution as well as optoelectronic properties including electronic structure and simulated optical and emission spectra on ground and excited states of modified PPV containing a random repetition of PV and etherʹs units, model structure, are examined by the use of density functional theory (DFT). Accordingly, the effect of ether inserting on the phenylene vinylene units at single or both sides and those of terminal groups are carried out. Findings are correlated with time transient photoluminescence decays (TR-PL) of standard PPV structure. Then, introduction of etherʹs segment on PPV backbone induces exciton confinement ant trapping process.