Prediction of thermodynamic stability constants of transition metal complexes
Akyl S. Tulegenov, Б. К. Кенжалиев, Ainur Nurkalyevna Berkinbayeva, И. Н. Хусаинов · Chemical Bulletin of Kazakh National University · 2015
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.