engleski

Estimation of Stability Constants of Copper(II) Complexes with α-Amino Acids Using Connectivity Index 3χv. Common Model for the Binary and Ternary Complexes.

Models for estimation of the first (K1), second (K2), and overall stability constant (β2) of copper(II) chelates with naturally occurring amino acids, based on the valence connectivity index of the 3rd order (3χv), were improved by introduction of a square term and a new graph representation for mono-complexes (MLcor). The models gave S.E. = 0.07, 0.05-0.07, and 0.05-0.08 for log K1, log K2 and log β2 constants, respectively ; models that encompass both binary and ternary bis-complexes included indicator variable. We also validated our models on the test set which included two mono-, two binary and two ternary Cu(II) chelates with α-amino butanoic acid and α-amino pentanoic acid, not included into the calibration. The absolute differences between experimental and predicted stability constants were in the range 0.01-0.16.

copper(II) chelates; regression models; topological indices

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