title: Influence of chelate ring interactions on copper(II) chelate stability studied by connectivity index functions.
abstract: Linear models for estimation of the first (K1), second (K2), and overall stability constant (beta2) based on the valence connectivity index of the third order ((3)chi(v)) were developed and checked on four sets of copper(II) chelates (with diamines, N-alkylated glycines, and naturally occurring amino acids, including their mixed complexes). Univariate models were valid when log K1 and log K2 values were linearly correlated, i.e., when there was no interaction between chelate rings. The univariate models proved applicable for estimation of all three stability constants of complexes with diamines and N-alkylated glycines, but for complexes with amino acids additional terms were needed (bivariate models). Models reproduced stability constants with an error usually less than 0.3 log K units.
authors.affiliation: Institute for Medical Research and Occupational Health, Ksaverska c. 2, P.O. Box 291, HR-10000 Zagreb, Croatia.
authors.forename: Ante
authors.initials: A
authors.lastname: Milicević
authors.forename: Nenad
authors.initials: N
authors.lastname: Raos
mesh_terms: D000596:Amino Acids / Q000737:chemistry; D002614:Chelating Agents / Q000737:chemistry*; D003300:Copper / Q000737:chemistry*; D016014:Linear Models; D008956:Models, Chemical
chemical_list: D000596:Amino Acids; D002614:Chelating Agents; D003300:Copper