关键词: 密度泛函理论, 量子化学参数, 结构-性能定量关系, 聚合物

Density functional theory calculations were carried out for repeated units of vinyl polymers, such as polyvinyls, polyacrylates, polymethylacrylates, polystyrenes and polyalkenes. The calculated results of the total energy E_t, the internal energy E_in, the heat capacity at constant volume C_V, the entropy S, the quadrupole moment Q_ii, the dipole moment µ, the average polarizability of the molecule α and the most negative net charge of atom q^－ were used to predict the molar volume at room temperature V_{298 K}, the molar parachor of Sugden P_s, the dispersion component F_d of the molar attractive force constant, the molar refraction of Lorentz and Lorenz R_LL, the molar diamagnetic susceptibility χ, the molar viscosity-temperature function estimated as a sum of the structural units in the repeated unit H_vsum, the molar Rao ultrasonic velocity function U_R and the molar Hartmann ultrasonic velocity function U_H. Eight quantitative structure-property relationship (QSPR) models obtained from the training sets were evaluated externally using the test sets. Data of correlation coefficient R² between the predicted values and experiment values are: 0.989 for V_{298 K}, 0.982 for P_s, 0.975 for F_d , 0.997 for R_LL, 0.988 for χ, 0.914 for H_vsum, 0.988 for U_R and 0.972 for U_H. The results indicate that the QSPR models constructed by such quantum-chemical descriptors can be well used to predict the properties of polymers.

Key words: density functional theory, quantum-chemical descriptor, quantitative structure-property relationship, polymer