engleski

Prediction of the stability of copper(II) and nickel(II)complexes with fructose-amino acid adducts by toplogical analysis

We used the copper(II) and nickel(II) complexes of “ fructose-amino acids” (products of Amadori rearrangement)1 to check our method of topological indices for the prediction of coordination compounds stability.2 Stability constants of CuL and NiL complexes with 10 amino acids were correlated on the 3rd order valence-connectivity index of these chelates to obtain the calibration lines for CuL (r = 0.480, rms = 0.17 log K units) and NiL complexes (r = 0.818, rms = 0.11 log K units). From the calibration lines the log K1 values for chelates of five fructose-amino acids were estimated with the rms error of 0.35 and 0.29 log K units for CuL and NiL complexes, respectively. The bivariate linear regression including indicator variable dependent on central atom, yielded calibration model (r = 0.994, rms = 0.14 log K units) suitable for estimation of both sets of compounds. This led to better reproduction of log K1 values for the CuL, but on the expense of NiL complexes (rms = 0.22 vs. 0.40 log K units). References: 1. B. Gyurcsik, T. Gajda, L. Nagy, K. Burger, A. Rockenbauer, L. Korecz, Jr., Inorg. Chem. Acta 214 (1993) 57-66. 2. A. Miličević, N. Raos, Polyhedron, 25 (2006)2800-2808.

chelates; amino acids; heavy metals; molecular graphs

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