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.