Prediction of refractive index of vinyl polymers by using density functional theory.

Density functional theory (DFT) calculations were carried out in the prediction of refractive index (n) of vinyl polymers at the B3LYP/6-31G(d) level. A set of quantum chemical descriptors calculated from monomers of polymers, the energy of the lowest unoccupied molecular orbital E(LUMO), the molecular average polarizability alpha, the heat capacity at constant volume C(v), and the most positive net atomic charge on hydrogen atoms in a molecule q(+), were used to built a general quantitative structure-property relationship (QSPR) model for refractive index. The proposed model gives the mean error of prediction 1.048% for the validation set, and has better prediction ability than the existing model. (c) 2007 Wiley Periodicals, Inc.