Prediction of dielectric constants and glass transition temperatures of polymers by quantitative structure property relationships

The use of quantitative structure property relationships (QSPRs) is proposed for the calculation of the dielectric constants (ε) and glass transition temperatures (Tg) for polymer. The descriptors involved in these models were calculated from the structures of the repeat units by the density functional theory (DFT) method. Subsets of these descriptors are used to build models in an attempt to find the best possible correlation between chemical structural parameter and dielectric constants or glass transition temperatures. Model with three quantum-chemical descriptors was selected for the prediction of ε (R2 = 0.9086, s = 0.00103), and model with two quantum-chemical descriptors was selected for Tg(R2 = 0.9212, s = 21.7378). These results encourage the further application of QSPR methods to other classes of polymer.