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DFT-based quantum theory QSPR studies of molar heat capacity and molar polarization of vinyl polymers

Xinliang Yu, Bing Yi, Wenhao Yu, and Xueye Wang

Department of Chemistry and Chemical Engineering, Hunan Institute of Engineering, Xiangtan, Hunan, 411104, China



Received: 24 January 2008  Revised: 12 May 2008  Accepted: 22 May 2008

Abstract: In this study, the DFT/B3LYP level of theory with the 6-31G (d) basis set was used to calculate a set of quantum chemical descriptors for structure units of vinyl polymers. These descriptors were used to predict the molar heat capacity of “liquid” at constant pressure (C P 1(298 K)) and the molar Lorentz and Lorenz polarization (P LL). Two more physically meaningful quantitative structure-property relationship (QSPR) models obtained from the training sets applying multiple linear stepwise regression (MLR) analysis were evaluated externally using the test sets. Correlation coefficients between the predicted and the experimental values were: 0.998 for C P 1(298 K) and 0.979 for P LL. The results indicate that the QSPR models constructed using quantum chemical descriptors can be applied to predict the properties of polymers confirming the role of quantum chemical descriptors in the QSPRs studies of polymers.

Keywords: DFT - polymer - QSPR - quantum chemical descriptors

Full paper is available at

DOI: 10.2478/s11696-008-0066-3


Chemical Papers 62 (6) 623–629 (2008)

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