Grgas, Branka; Nikolić, Sonja; Paulić, Nevenka; Raos, Nenad
(1999)
Estimation of stability constants of copper(II) chelates with Nalkylated amino acids using topological indices.
Croatica Chemica Acta, 72
(4).
pp. 885895.
ISSN 00111643
Abstract
Protonation (pK(1) and pK(2)) and copper(II) binding stability constants (log beta(110) and log beta(120)) of glycine and five Nalkylated glycines (methyl, dimethyl, diethyl, tertbutyl and tertbutylmethyl) were determined by potentiometric titration. These constants and the constants of eight Nalkylated glycinates, measured previously, were correlated with four topological indices (Wiener index, W, and the first, second and thirdorder valenceconnectivity indices, (1)chi(v), (2)chi(v) and (3)chi(v)) calculated for the ligand.
The first protonation constants (ascribed to the dissociation of COOH group) do not correlate with any of the chosen topological indices (r(2) < 0.3), but significant correlation was obtained for pK2 (dissociation of amino group) with r(2) values up to 0.920. "Corrected stability constants (obtained by subtracting pK(2) value) yielded a generally better fit than the uncorrected ones. Our stability constants are better correlated with topological indices (max. r(2) = 0.993) than the constants measured previously (max. r(2) = 0.836). From the regression analysis it is possible to predict the values of pK(2), log beta(110) and log beta(120) with an error less than 0.1, 0.3 and 0.3 log units, respectively.
Item Type: 
Article

Uncontrolled Keywords: 
stability constants; copper(II) chelates; Nalkylated glycinates; topological indices; molecular mechanics calculations; conformationalanalysis; coordination polyhedron; crystalstructure; structureproperty; complexes; stereochemistry; chemistry; 3(phthalimidoalkyl)pyrazolin5ones; simulation 
Subjects: 
NATURAL SCIENCES > Chemistry 
Divisions: 
Division for Marine and Enviromental Research 
Projects: 
Project title  Project leader  Project code  Project type 

Kompleksi prelaznih metala u modelnim sustavima i biomatrici  Jasmina Sabolović  00220103  MZOS 

Depositing User: 
Dr.sc. Sonja Nikolić

Date Deposited: 
25 Nov 2013 09:28 
URI: 
http://fulir.irb.hr/id/eprint/1103 
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1103
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