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Journal of Molecular Modeling

, Volume 12, Issue 1, pp 24–33 | Cite as

Prediction of glass transition temperatures of OLED materials using topological indices

  • Jie Xu
  • Biao Chen
Original Paper

Abstract

The QSPR study was performed between topological indices and glass transition temperatures (T gs) of organic light-emitting diode materials based on a diverse set of 80 compounds. A five-parameter correlation with the squared correlation coefficient R 2 = 0.9304 and an average absolute error of 7.7 K was obtained through step-wise multi-linear regression analysis with leave-one-out cross-validation. The new model proposed is predictive and requires only topological indices in the calculations and has the advantage of the relative ease in calculating the descriptors, which makes it easier to apply. The predicted results of the new model are comparable to those of the existing equation by using the Comprehensives Descriptors for Structural and Statistical Analysis approach.

Keywords

Glass transition temperature OLED QSPR Topological index 

Abbreviations

LOO

Leave-one-out

MLRA

Multi-linear regression analysis

OLED

Organic light-emitting diodes

QSPR

Quantitative structure-property relationship

Notes

Acknowledgments

The authors gratefully wish to express their thanks to the reviewers for critically reviewing the manuscript and making important suggestions.

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Copyright information

© Springer-Verlag 2005

Authors and Affiliations

  1. 1.Department of Polymer Science and EngineeringUniversity of Science and Technology of ChinaHefeiPeople’s Republic of China

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