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A QSPR treatment for the thermal stabilities of second-order NLO chromophore molecules

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Abstract

Quantitative structure–property relationships were studied between descriptors representing the molecular structures and thermal decomposition temperatures (T d) for a diverse set of 90 second-order nonlinear optical (NLO) chromophores. A seven-parameter model was developed for the prediction of molar thermal decomposition function Y d (T d M, where M represents the molar weight) with R 2 =0.9642 and SEE=14.01 by multilinear regression analysis. The mean relative error for the prediction of T d was 4.46%. The stability of the proposed model was validated using leave-one-out cross-validation. All descriptors involved in the model were derived solely from the chemical structures of the NLO chromophores.

Plot of predicted vs. experimental values of Y d obtained with 7 descriptors involved (R=0.982)

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Abbreviations

QSPR:

Quantitative structure–property relationships

NLO:

Nonlinear optical

SEE:

Standard error of estimation

LOO:

Leave-one-out

MLRA:

Multilinear regression analysis

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (50025309 and 90201016). Special thanks were given to Prof. Todeschini and other members in Milano Chemometerics and the QSAR Group for providing the Dragon package for use in this research.

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Authors and Affiliations

  1. Structure Research Laboratory, University of Science and Technology of China, Hefei, 230026, P. R. China

    Jie Xu

  2. Department of Polymer Science and Engineering, University of Science and Technology of China, Hefei, 230026, P. R. China

    Bin Guo, Biao Chen & Qijin Zhang

Authors
  1. Jie Xu
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  2. Bin Guo
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  3. Biao Chen
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  4. Qijin Zhang
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Correspondence to Qijin Zhang.

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Xu, J., Guo, B., Chen, B. et al. A QSPR treatment for the thermal stabilities of second-order NLO chromophore molecules. J Mol Model 12, 65–75 (2005). https://doi.org/10.1007/s00894-005-0006-x

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  • DOI: https://doi.org/10.1007/s00894-005-0006-x

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