Prediction of the conformational property for polymers using quantum chemical descriptors

In this work, a linear quantitative structure–property relationship (QSPR) model was presented for the prediction of polymeric conformational property, the molar stiffness function K. Quantum chemical descriptors (the quadrupole moment Qii, the thermal energy Ethermal and the total energy ET) obtained from monomers of polymers with density functional theory (DFT) calculations at the B3LYP/6–31G(d) level were selected to build the model using stepwise regression method. The model having correlation coefficient of 0.991 and the standard error of 1.647 g1/4 cm3/2/mol3/4 was produced from a training set of 21 polyvinyls and evaluated with the validation set including 35 vinyl polymers. Investigated results indicate that the QSPR model was accurate and reliable.