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Molecules 2011, 16(2), 1103-1112; doi:10.3390/molecules16021103

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

Institute for Medical Research and Occupational Health, Ksaverska c. 2, P.O. Box 291, HR-10001, Zagreb, Croatia
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Received: 25 November 2010 / Revised: 14 January 2011 / Accepted: 25 January 2011 / Published: 26 January 2011
(This article belongs to the Special Issue Organometallic Chemistry)
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Abstract

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.
Keywords: amino acid chelates; topological indices; regression models amino acid chelates; topological indices; regression models
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Miličević, A.; Branica, G.; Raos, N. Irving-Williams Order in the Framework of Connectivity Index 3χv Enables Simultaneous Prediction of Stability Constants of Bivalent Transition Metal Complexes. Molecules 2011, 16, 1103-1112.

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