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Journal of Structural Chemistry

, Volume 50, Issue 5, pp 821–826 | Cite as

DFT-based quantum theoretic QSPR studies of the glass transition temperatures of polyacrylates

  • X. L. Yu
  • W. H. Yu
  • X. Y. Wang
Article

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.

Keywords

polyacrylates density function theory glass transition temperature QSPR 

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Copyright information

© Pleiades Publishing, Ltd. 2009

Authors and Affiliations

  1. 1.Department of Chemistry and Chemical EngineeringHunan Institute of EngineeringXiangtan, HunanP.R. China
  2. 2.School of Resource and Environmental ScienceWuhan UniversityWuhan, HubeiP.R. China
  3. 3.College of ChemistryXiangtan UniversityXiangtan, HunanP.R. China

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