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


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.


Glass transition temperature OLED QSPR Topological index 





Multi-linear regression analysis


Organic light-emitting diodes


Quantitative structure-property relationship



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


  1. 1.
    Tang C, Van Slyke S (1987) App Phys Lett 51:913–915CrossRefGoogle Scholar
  2. 2.
    Wong K-T, Wang Z-J, Chien Y-Y, Wang C-L (2001) Org Lett 3:2285–2288CrossRefPubMedGoogle Scholar
  3. 3.
    Yeh H-C, Lee R-H, Chan L-H, Lin T-YJ, Chen C-T, Balasubramaniam E, Tao Y-T (2001) Chem Mater 13:2788–2796CrossRefGoogle Scholar
  4. 4.
    Wong K-T, Chien Y-Y, Chen R-T, Wang C-F, Lin Y-T, Chiang H-H, Hsieh P-Y, Wu C-C, Chou CH, Su YO, Lee G-H, Peng S-M (2002) J Am Chem Soc 124:11576–11577CrossRefPubMedGoogle Scholar
  5. 5.
    Hughes G, Wang C, Batsanov AS, Fern M, Frank S (2003) Org Biomol Chem 1:3069–3077CrossRefPubMedGoogle Scholar
  6. 6.
    Lee M-T, Yen C-K, Yang W-P, Chen H-H, Liao C-H, Tsai C-H, Chen CH (2004) Org Lett 6:1241–1244CrossRefPubMedGoogle Scholar
  7. 7.
    Kim YS, Kim JH, Kim JS, No KT (2002) J Chem Inf Comput Sci 45:75–81CrossRefGoogle Scholar
  8. 8.
    Yin S, Shuai Z, Wang Y (2003) J Chem Inf Comput Sci 43:970–977CrossRefPubMedGoogle Scholar
  9. 9.
    Mattioni BE, Jurs PC (2002) J Chem Inf Comput Sci 42:232–240CrossRefPubMedGoogle Scholar
  10. 10.
    García-Domenech R, Julián-Ortiz JVD (2002) J Phys Chem B 106:1501–1507CrossRefGoogle Scholar
  11. 11.
    Kier LB, Hall LH (1976) Molecular connectivity in chemistry and drug research. Academic Press, New YorkGoogle Scholar
  12. 12.
    Kier LB, Hall LH (1986) Molecular connectivity in structure-activity analysis. Wiley, New YorkGoogle Scholar
  13. 13.
    Pogliani L (2000) Chem Rev 100:3827–3858CrossRefPubMedGoogle Scholar
  14. 14.
    Zhong C, Yang C, Li Q (2002) Ind Eng Chem Res 41:2826–2833CrossRefGoogle Scholar
  15. 15.
    Zhong C, Hu Q (2003) J Pharm Sci 92:2284–2294PubMedCrossRefGoogle Scholar
  16. 16.
    ChemOffice 7.0 (2002) Inc Cambridgesoft, USAGoogle Scholar
  17. 17.
    TSAR 3.3 (2000) Oxford Molecular Ltd., USAGoogle Scholar
  18. 18.
    Wiener H (1947) J Am Chem Soc 69:17–20CrossRefGoogle Scholar
  19. 19.
    Balaban AT (1982) Chem Phys Lett 89:399–404CrossRefGoogle Scholar
  20. 20.
    Balaban AT (1983) Pure Appl Chem 55:199–206CrossRefGoogle Scholar
  21. 21.
    Balaban AT (1986) Math Chem (MATCH) 21:115–122Google Scholar
  22. 22.
    Randic MJ (1975) J Am Chem Soc 97:6609–6615CrossRefGoogle Scholar
  23. 23.
    Kier LB, Di Paolo T, Hall LH (1977) J Theor Biol 67:585–595PubMedCrossRefGoogle Scholar
  24. 24.
    Kier LB, Hall LH (1983) J Pharm Sci 72:1170–1173PubMedCrossRefGoogle Scholar
  25. 25.
    Kier LB, Hall LH (1990) Pharm Res 7:801–807CrossRefPubMedGoogle Scholar
  26. 26.
    Kier LB, Hall LH (1999) Molecular structure description: the electrotopological state. Academic Press, San DiegoGoogle Scholar
  27. 27.
    Kier LB (1985) Quant Struct-Act Relat 4:109–116CrossRefGoogle Scholar
  28. 28.
    Hall LH, Kier LB (1992) In: Lipkowitz KB, Boyd DB (eds) Reviews in computational chemistry. Wiley, New York, pp 265–289Google Scholar
  29. 29.
    Kier LB, Hall LH (1999) In: Devillers J, Balaban AT (eds) Topological indices and related descriptors in QSAR and QSPR. Gordon and Breach Science Publishers, Amsterdam, pp 455–489Google Scholar
  30. 30.
    Topliss J, Edwards R (1979) J Med Chem 22:1238–1244CrossRefPubMedGoogle Scholar
  31. 31.
    Jurs PC (1996) Computer software applications in chemistry. Wiley, New YorkGoogle Scholar

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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