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Estimation of Stability Constants of Copper(II) Complexes with α‐Amino Acids Using Connectivity Index 3 χ v . Common Model for the Binary and Ternary Complexes
Author(s) -
Milic̆ević Ante,
Raos Nenad
Publication year - 2011
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.201180316
Subject(s) - chemistry , ternary operation , copper , binary number , stability constants of complexes , topological index , chelation , valence (chemistry) , thermodynamics , inorganic chemistry , computational chemistry , mathematics , organic chemistry , aqueous solution , physics , arithmetic , computer science , programming language
Models for estimation of the first ( K 1 ), second ( K 2 ), and overall stability constant ( β 2 ) of copper(II) chelates with naturally occurring amino acids, based on the valence connectivity index of the 3rd order ( 3 χ v ), were improved by introduction of a square term and a new graph representation for mono‐complexes (ML cor ). The models gave SE=0.07, 0.05–0.07 and 0.05–0.08 for lg K 1 , lg K 2 and lg β 2 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 ‐aminobutanoic acid and α ‐aminopentanoic acid, not included into the calibration. The absolute differences between experimental and predicted stability constants were in the range of 0.01–0.16.