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Prediction of stability constants of lanthanide complexes with amino acids by model based on connectivity index 3χv

Ante Miličević, Nenad Raos

Abstract


To model the stability of lanthanide complexes with amino acids, we used the set of 20 mono-complexes of La3+, Ce3+, Pr3+, Nd3+ and Sm3+ with glycine, alanine, valine and leucine. The quadratic model based on 3χvindex 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). Logarithm of the stability constant, log K1, of leucine complex of neodymium(III) and all four complexes of samarium(III) were predicted with the S.E. = 0.11.

Keywords


Lanthanide coordination; Coordination compounds; Regression models; Topological indices; Ionic radii

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