scholarly journals New Approach for Accurate QSPR Modeling of Metal Complexation: Application to Stability Constants of Complexes of Lanthanide Ions Ln3+, Ag+, Zn2+, Cd2+ and Hg2+ with Organic Ligands in Water

2012 ◽  
Vol 5 (4-5) ◽  
pp. 404-410 ◽  
Author(s):  
V. P. Solov’ev ◽  
A. Yu. Tsivadze ◽  
A. A. Varnek
1985 ◽  
Vol 50 (3) ◽  
pp. 581-599 ◽  
Author(s):  
Petr Vaňura ◽  
Emanuel Makrlík

Extraction of microamounts of Sr2+ and Ba2+ (henceforth M2+) from the aqueous solutions of perchloric acid (0.0125-1.02 mol/l) by means of the nitrobenzene solutions of dicarbolide (0.004-0.05 mol/l of H+{Co(C2B9H11)2}-) was studied in the presence of monoglyme (only Ba2+), diglyme, triglyme, and tetraglyme (CH3O-(CH2-CH2O)nCH3, where n = 1, 2, 3, 4). The distribution of glyme betweeen the aqueous and organic phases, the extraction of the protonized glyme molecule HL+ together with the extraction of M2+ ion and of the glyme complex with the M2+ ion, i.e., ML2+ (where L is the molecule of glyme), were found to be the dominating reactions in the systems under study. In the systems with tri- and tetraglymes the extraction of H+ and M2+ ions solvated with two glyme molecules, i.e., the formation of HL2+ and ML22+ species, can probably play a minor role. The values of the respective equilibrium constants, of the stability constants of complexes formed in the organic phase, and the theoretical separation factors αBa/Sr were determined. The effect of the ligand structure on the values of extraction and stability constants in the organic phase is discussed.


Molecules ◽  
2021 ◽  
Vol 26 (11) ◽  
pp. 3237
Author(s):  
Artem A. Mitrofanov ◽  
Petr I. Matveev ◽  
Kristina V. Yakubova ◽  
Alexandru Korotcov ◽  
Boris Sattarov ◽  
...  

Modern structure–property models are widely used in chemistry; however, in many cases, they are still a kind of a “black box” where there is no clear path from molecule structure to target property. Here we present an example of deep learning usage not only to build a model but also to determine key structural fragments of ligands influencing metal complexation. We have a series of chemically similar lanthanide ions, and we have collected data on complexes’ stability, built models, predicting stability constants and decoded the models to obtain key fragments responsible for complexation efficiency. The results are in good correlation with the experimental ones, as well as modern theories of complexation. It was shown that the main influence on the constants had a mutual location of the binding centers.


1986 ◽  
Vol 103 (2) ◽  
pp. 325-332 ◽  
Author(s):  
M.C.García Alvarez-Coque ◽  
R.M.Villanueva Camaãs ◽  
G.Ramis Ramos ◽  
M.J.Medina Hernández ◽  
C.Mongay Fernández

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