DFT-based theoretical prediction of intrinsic viscosity of polymer solutions

ABSTRACT

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 Q_H, the partition function Q_BOT(R) and the frontier orbital descriptor E_HOMO, 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.

KEYWORDS:

• DFT
• intrinsic viscosities
• quantum chemical descriptor
• structure–property relationship
• QSPR

Acknowledgements

This project was supported by the Natural Science Foundation of Hunan Province (2015JJ2042, 12JJ6011), Open Project Program of State Key Laboratory of Chemo/Biosensing and Chemometrics (Hunan University) (2016013) and Scientific Research Fund of the Hunan Provincial Education Department (16A047).

Disclosure statement

No potential conflict of interest was declared by the authors.

Supplementary Material

Supplementary Material to this article can be found online at 10.1080/1062936X.2018.1539035