Tuning redox behavior and emissive wavelength of conjugated polymers by p-n diblock structures - a theoretical investigation

In this communication, we present the results of molecular modeling on the structural units of two series of conjugated polymers using semi-empirical MO calculations. The results confirm that the redox behavior and emissive wavelength of the polymers can be tuned by p-n diblock structures. In addition, the results obtained from parameterization method 3 (PM3) calculations performed on model compounds give good correlation with physicochemical properties observed from the corresponding polymers. The reverse trend in the calculated values of polymer A and B is analyzed with conformational study. Some of the Austin model 1 (AM1) data are also included for comparison.