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

Autori
Raos, Nenad ; Miličević, Ante

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
1st European Chemistry Congress. Abstract Book. / - Budimpešta, 2006

Skup
1st European Chemistry Congress

Mjesto i datum
Budimpešta, Mađarska, 27.08.2006. - 31.08.2006

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
chelates; amino acids; heavy metals; molecular graphs

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA