Theoretical study of the alkoxyls groups effect on PPV-ether excited states, a relationship with femtosecond decay

► Density Functional Theory (DFT) study of the effect of alkoxyl groups. ► Excited-state energies, molecular orbital and lifetime are carried out. ► The change of photophysical properties by adding the alkoxyl groups. ► The alkoxyl groups enhance the traps process and cause a fastest decay time.