DFT-based theoretical prediction of intrinsic viscosity of polymer solutions.

A four-descriptor quantitative structure-property relationship model was constructed to predict 65 intrinsic viscosities [η] of polymer solutions. Four quantum chemical descriptors, the traceless quadrupole moment θ(R), the hydrogen bond or electrostatic attraction descriptor QH, the partition function QBOT(R) and the frontier orbital descriptor EHOMO, were calculated with density functional theory at the B3LYP/6-31G(d) level and used to develop the model by multivariate linear regression (MLR) analysis. The model possesses coefficients of determination r2 of 0.827 for the training set and 0.808 for the test set, and shows better statistical characteristics than the existing MLR models of intrinsic viscosities [η] of polymer-solvent combinations. Moreover, the four descriptors were used to develop a support vector machine model for [η] that possesses a coefficient of determination r2 of 0.911 for the whole data set.