Prediction of thermodynamic stability constants of transition metal complexes

  • Akyl Tulegenov Kazakh-British Technical University, Almaty
  • Bagdaulet Kenzhaliev Kazakh-British Technical University, Almaty
  • Ainur Berkinbayeva Kazakh-British Technical University, Almaty
  • Islam Khusainov al-Farabi Kazakh National University
Keywords: complex, descriptor, least-squares method


The present work represents the system of molecular descriptors constructed for the assessment of stability of transition metal complexes. Two sets of descriptors are proposed, which are based on different approaches to the evaluation of structural parameters. Based on the system of descriptors the “structure-property” correlation model is constructed for the prediction of stability constants of transition metal complexes. Based on dispersion analysis, the possibility is illustrated to predict stability constants of unknown complex compounds using structural data; the predictive ability of the model is analyzed. The model of elemental composition produces the most accurate results compared to the average mass model.


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How to Cite
Tulegenov, A., Kenzhaliev, B., Berkinbayeva, A., & Khusainov, I. (2015). Prediction of thermodynamic stability constants of transition metal complexes. Chemical Bulletin of Kazakh National University, 78(2), 54-60.