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

doi:10.3390/molecules16021103

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

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

Ante Miličević* , Gina Branica and Nenad Raos

Institute for Medical Research and Occupational Health, Ksaverska c. 2, P.O. Box 291, HR-10001, Zagreb, Croatia

* Author to whom correspondence should be addressed.

Received: 25 November 2010; in revised form: 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, ³χ^v, from Cu²⁺ to Mn²⁺. While stability of the complexes with the same metal is linearly dependent on ³χ^v, stability constants of Mn²⁺, Fe²⁺, Co²⁺, and Ni²⁺complexes with the same ligand show a quadratic dependence on ³χ^v. 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

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MDPI and ACS Style

Miličević, A.; Branica, G.; Raos, N. Irving-Williams Order in the Framework of Connectivity Index ³χ^v Enables Simultaneous Prediction of Stability Constants of Bivalent Transition Metal Complexes. Molecules 2011, 16, 1103-1112.

AMA Style

Miličević A, Branica G, Raos N. Irving-Williams Order in the Framework of Connectivity Index ³χ^v Enables Simultaneous Prediction of Stability Constants of Bivalent Transition Metal Complexes. Molecules. 2011; 16(2):1103-1112.

Chicago/Turabian Style

Miličević, Ante; Branica, Gina; Raos, Nenad. 2011. "Irving-Williams Order in the Framework of Connectivity Index ³χ^v Enables Simultaneous Prediction of Stability Constants of Bivalent Transition Metal Complexes." Molecules 16, no. 2: 1103-1112.

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