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

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 ³χ^vindex 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.