Abstract
A quantitative structure-property relationship (QSPR) model obtained by using multiple linear stepwise regression analysis, with correlation coefficient R of 0.979 for the training set and 0.951 for the validation set, was developed to predict the glass transition temperature (T g) values of polyacrylates. Three quantum chemical descriptors (the molecular average polarizability α, the entropy S, and the lowest unoccupied molecular orbital E LUMO) obtained directly from polyacrylates monomer structure by density function theory (DFT) calculation, were used to produce the model. The result confirmed the role that quantum chemical descriptors play in studying QSPR of glass transition temperature for polymers.
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Original Russian Text Copyright © 2009 by X. L. Yu, W. H. Yu, and X. Y. Wang
The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 50, No. 5, pp. 859–864, September–October, 2009.
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Yu, X.L., Yu, W.H. & Wang, X.Y. DFT-based quantum theoretic QSPR studies of the glass transition temperatures of polyacrylates. J Struct Chem 50, 821–826 (2009). https://doi.org/10.1007/s10947-009-0123-y
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DOI: https://doi.org/10.1007/s10947-009-0123-y