Prediction of Stability Constants of Lanthanide Complexes with Amino Acids by Model Based on Connectivity Index 3χv (CROSBI ID 214222)
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Miličević, Ante ; Raos, Nenad
engleski
Prediction of Stability Constants of Lanthanide Complexes with Amino Acids by Model Based on Connectivity Index 3χv
In order to model the stability of lanthanide complexes with amino acids, we used a set of 20 mono-complexes of La3+, Ce3+, Pr3+, Nd3+ and Sm3+ with glycine, alanine, valine and leucine. The quadratic model based on the 3χv index gave r = 0.978, S.E. = 0.08. The predictive power of the model was tested by splitting the initial set of complexes on training (N = 15) and test set (N = 5). This enabled the logarithm of the stability constant, log K1, of the leucine complex of neodymium(III) and all four complexes of samarium(III) to be predicted with S.E. = 0.11.
Lanthanide coordination; Coordination compounds; Regression models; Topological indices; Ionic radii
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