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Theoretical prediction for the half wave reduction potential of organic molecules

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Abstract

A quantitative structure-property relationship (QSPR) was developed using partial least square (PLS) and Levenberg-Marquardt artificial neural network (L-M ANN) modeling to study of half-wave reduction potential (E 1/2) of some organic compounds. A set of 67 organic compounds were selected and suitable sets of molecular descriptors were calculated. The genetic algorithm was used as descriptor selection and model development method. Then selected descriptors were used as inputs for artificial neural network model. The stability and prediction ability of these models were validated using Leave-Group-out cross-validation (LGO CV) and external test set techniques. The described model does not parameters require experimental and potentially provides useful prediction for E 1/2 of new organic compounds.

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Sciences, Ilam Branch, Islamic Azad University, Ilam, Iran

    Hadi Noorizadeh & Abbas Farmany

Authors
  1. Hadi Noorizadeh
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  2. Abbas Farmany
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Corresponding author

Correspondence to Hadi Noorizadeh.

Additional information

Published in Russian in Elektrokhimiya, 2014, Vol. 50, No. 6, pp. 645–653.

The article is published in the original.

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Noorizadeh, H., Farmany, A. Theoretical prediction for the half wave reduction potential of organic molecules. Russ J Electrochem 50, 579–586 (2014). https://doi.org/10.1134/S102319351401008X

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  • DOI: https://doi.org/10.1134/S102319351401008X

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