engleski

Influence of chelate ring interactions on copper(II) chelate stability by connectivity index functions

Linear models for estimation of the first (K1), second (K2), and overall stability constants (β 2) based on the valence molecular index of the 3rd order (3χ v) were developed and checked on four sets of copper(II) chelates (with diamines, N-alkylated glycines, and with naturally occurring amino acids, including their mixed complexes). It was shown that univariate models are valid when log K1 and log K2 values are linearly correlated, i.e. when there is no interaction among chelate rings. The univariate models proved applicable for the estimation of all three stability constants of complexes with diamines and N-alkylated glycines, but for complexes with amino acids the introduction of additional terms was needed (bivariate models). Models reproduces stability constants with an error usually less than 0.5 log K units.

coordination compounds; stability constants

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