Glass transition temperature from the chemical structure of conjugated polymers.

The glass transition temperature (T) is a key property that dictates the applicability of conjugated polymers. The T demarks the transition into a brittle glassy state, making its accurate prediction for conjugated polymers crucial for the design of soft, stretchable, or flexible electronics. Here we show that a single adjustable parameter can be used to build a relationship between the T and the molecular structure of 32 semiflexible (mostly conjugated) polymers that differ drastically in aromatic backbone and alkyl side chain chemistry. An effective mobility value, ζ, is calculated using an assigned atomic mobility value within each repeat unit. The only adjustable parameter in the calculation of ζ is the ratio of mobility between conjugated and non-conjugated atoms. We show that ζ correlates strongly to the T, and that this simple method predicts the T with a root-mean-square error of 13 °C for conjugated polymers with alkyl side chains.