Prediction of the thermal decomposition property of polymers using quantum chemical descriptors

The two quantum chemical descriptors, the quadrupole moment Qii and the total energy ET, obtained from the monomers of vinyl polymers at the B3LYP/6-31G(d) level were used to predict the molar thermal decomposition function Yd,1/2. A more physically meaningful quantitative structure–property relationship (QSPR) model obtained from the training set with multiple linear stepwise regression analysis has a correlation coefficient of 0.991. Then the model was evaluated externally using the test set. Compared with the existing QSPR models, the proposed model is quite distinct, as it comprises only two descriptors, which can be obtained by simple calculation and makes it more valuable to predict the thermal decomposition of polymers.