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Estimation of stablity constants of mixed amino acid complexes with copper(II) from topological indices

Nikolić, Sonja; Raos, Nenad (2001) Estimation of stablity constants of mixed amino acid complexes with copper(II) from topological indices. Croatica Chemica Acta, 74 (3). pp. 621-631. ISSN 0011-1643

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Stability constants of binary and ternary complexes of five naturally occurring amino acids (Gly, Ala, Val, Phe, Tyr) with copper(II) were correlated with the Wiener (W) and the valence-connectivity indices (chi) of their ML2 complexes, yielding the correlation coefficient r = 0.931-0.997 and the root-mean-square (rms) deviation of the measured and estimated values in the range of 0.013 to 0.065 log K units. Multiple regression of 27 second ligation constants of binary and ternary complexes of 10 amino acids (Gly, Ala, Val, Leu, Ser, Thr, Met, Phe, Tyr, Trp) on topological indices of various molecular species (L, ML, ML2) yielded R = 0.696-0.756 and rms = 0.17-0.19 log K-2 units. The result is essentially better than the results obtained by the mechanistic method of M. Tabata and M. Tanaka (see Ref. 8) on the same set of data (rms = 0.39 log K-2 units). The method appeared to be sensitive to the amino acid ability of additional (apical) coordination, but not very sensitive to other structural properties (aromaticity, polarity). Among the models used, the best results were obtained with the third-order valence-connectivity index (3 chi (v)) calculated from the formula of complex compounds (ML and ML2).

Item Type: Article
Uncontrolled Keywords: stability constants; copper(II) chelates; topological indices; conformational-analysis; mechanistic consideration; molecular connectivity; structure-property; stability; indexes; coordination; simulation; plasticity; chemistry
Subjects: NATURAL SCIENCES > Chemistry
Divisions: Division for Marine and Enviromental Research
Project titleProject leaderProject codeProject type
Kompleksi prelaznih metala u modelnim sustavima i biomatriciJasmina Sabolović00220103MZOS
Razvoj i primjena modela u kemijiNenad Trinajstić00980606MZOS
Depositing User: Sonja Nikolić
Date Deposited: 19 Nov 2013 13:26

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