QSPR studies of polyvinyls by density functional theory

Density functional theory (DFT) calculations are carried out for polyvinyls repeating units at the B3LYP/6-31G(d) level, and the calculated results of ET, Eint, Cv, S, Qii, μ, α and q− are used to predict V (298 K), Ps, Fd, RLL, χ, Hvsum, UR and UH. Multiple linear stepwise regression analysis is used to generate eight more physically meaningful quantitative structure–property relationship (QSPR) models having correlation coefficient R of 0.996 for V (298 K), 0.998 for Ps, 0.997 for Fd, 0.997 for RLL, 0.997 for χ, 0.992 for Hvsum, 0.992 for UR and 0.991 for UH, and the conclusions are in consistence with theoretical analysis. Investigated results indicate QSPR models given here are easy to apply and have good predictive capability.