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

• Published in: Chemical papers Vol. 62; no. 6; pp. 623 - 629
• Main Authors: Yu, Xinliang, Yi, Bing, Yu, Wenhao, Wang, Xueye
• Format: Journal Article
• Language: English
• Published: Heidelberg SP Versita 01.12.2008; Versita
• Subjects: Biochemistry; Biotechnology; Chemistry; Chemistry and Materials Science; Chemistry/Food Science; DFT; Industrial Chemistry/Chemical Engineering; Materials Science; Medicinal Chemistry; Original Paper; polymer; QSPR; quantum chemical descriptors; polymer; QSPR; quantum chemical descriptors; DFT
• ISSN: 0366-6352; 1336-9075; 1336-9075
• DOI: 10.2478/s11696-008-0066-3

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.