Prediction of Stability Constants of metal-ligand Complexes Using Thermodynamic Radii of Metal Ions. Issue 1 (2nd January 2023)

• Record Type: Journal Article
• Authors: Solov'Ev, Vitaly; Tsivadze, Aslan
• Is Part Of: Comments on inorganic chemistry. Volume 43:Issue 1(2023)
• Page Start: 16
• Page End: 33
• Publication Date: 2023-01-02
• Subjects: Linear free energy relationships -- stability constant prediction -- complexes of metal ions with organic ligands -- metal ion -- organic ligand; Chemistry, Inorganic -- Periodicals; 546
• DOI: 10.1080/02603594.2022.2087637
• Languages: English
• ISSNs: 0260-3594

Abstract

ABSTRACT: Linear Free Energy Relationships (LFER) log K j = a ⋅log K i between the stability constants (log K ) of the M n+ L complexes of i th and j th metal ions M n+ (Ca 2+, Cd 2+, Co 2+, Cu 2+, Fe 2+, La 3+, Mg 2+, Mn 2+, Ni 2+, Pb 2+, Th 4+, VO 2+, Y 3+, Zn 2+ ) with diverse organic ligands (L) in water were analyzed. From these 432 LFER it follows that each metal ion can be described by one parameter - thermodynamic ionic radius r, and the stability constants of two metal ions M i and M j with a ligand L are related by the simple relationship log Kj = ( ri / rj )log Ki . Predictive performance of this relationship was tested on 228 metal ion pairs which were not used for the radii estimations, and the number of ligands varied from 20 to 221 for these metal ion pairs. Root mean squared error RMSE and squared determination coefficient R d e t 2 of the log K predictions vary from 0.50 to 2.0 for 186 test sets and from 0.849 to 0.500 for 218 test sets, respectively.