engleski

Prediction of Stability Constants

Stability constants of complex compounds depend on many factors, thus many methods and approaches are used for their prediction. Here we give an overview of these methods starting from simple Irving-Williams order and HSAB model. Next we present various correlations of stability constants of complexes to each other and to protonation constants of the ligand. In the third part of the review models based on molecular mechanics are discussed. We presented also our method of overlapping spheres (OS), that is based on the calculation of occupied volume around the central or other selected atoms in molecule. Method based on graph-theoretical indices, among which valence connectivity index of the 3rd order proved best, is also discussed. The last kind of models belongs to QSPR approach which encompass systematic correlations of stability constants with various molecular descriptors. However, neither of discussed models proved substantially better than others ; they generally reproduce stability constants with an error Δlog K < 0.3.

Stability of coordination compounds, Theoretical models

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