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Irving-Williams Order in the Framework of Connectivity Index 3χv Enables Simultaneous Prediction of Stability Constants of Bivalent Transition Metal Complexes

Author(s): Ante Miličević | Gina Branica | Nenad Raos

Journal: Molecules
ISSN 1420-3049

Volume: 16;
Issue: 2;
Start page: 1103;
Date: 2011;
Original page

Keywords: amino acid chelates | topological indices | regression models

Logarithms of stability constants, log K1 and log β2, of the first transition series metal mono- and bis-complexes with any of four aliphatic amino acids (glycine, alanine, valine and leucine) decrease monotonously with third order valence connectivity index, 3χv, from Cu2+ to Mn2+. While stability of the complexes with the same metal is linearly dependent on 3χv, stability constants of Mn2+, Fe2+, Co2+, and Ni2+complexes with the same ligand show a quadratic dependence on 3χv. As Cu2+ complexes deviate significantly from quadratic functions, models for the simultaneous estimation of the stability constants, yielding r = 0.999 (S.E. = 0.05) and r = 0.998 (S.E. = 0.11), for log K1 and log β2, respectively, were developed only for Mn2+, Fe2+, Co2+, and Ni2+ complexes with amino acids.
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Tango Jona
Tangokurs Rapperswil-Jona