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Analyzing coordination preferences of Mg2+ complexes: insights from computational and database study

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Abstract

Solvation of metal cations has attracted substantial interest on account of its functional importance in biological systems. In the present study, we undertake a comprehensive analysis of hydrated complexes of Mg2+ with up to 20 water molecules using MP2/cc-pVTZ and density functional theory (DFT) calculations. The effect of first, second, and higher solvation shells on magnesium coordination has been systematically analyzed by considering Mg2+(H2O) n complexes. Numerous competing conformations for each of the metal ion complexes have been explored and the minima structures obtained were further analyzed. The study probes the relative preferences among various coordination numbers and unambiguously establishes that coordination number 6 is the most optimal choice. The relative abundance of Mg2+ ion and its coordination with water and other ligands has been analyzed in the Protein Data Bank and Cambridge Structural Database. It is noted that the M–O distance and charge transfer to metal ion increase as the number of solvating water molecules increases. The computational studies are in excellent agreement with the experimental observations, and provide support to multiple coordinate site preferences for Mg2+.

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Acknowledgments

DST (Swarnajayanthi fellowship to G.N.S., INSPIRE fellowship to Y.I.N., and women scientist scheme to A.S.M.) is acknowledged. CSIR is thanked for financial assistance and support.

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Authors and Affiliations

  1. Molecular Modeling Group, Organic Chemical Sciences, CSIR Indian Institute of Chemical Technology, Tarnaka, Hyderabad, 500 607, AP, India

    Y. Indra Neela, A. Subha Mahadevi & G. Narahari Sastry

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  1. Y. Indra Neela
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  2. A. Subha Mahadevi
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  3. G. Narahari Sastry
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Correspondence to G. Narahari Sastry.

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Neela, Y.I., Mahadevi, A.S. & Sastry, G.N. Analyzing coordination preferences of Mg2+ complexes: insights from computational and database study. Struct Chem 24, 637–650 (2013). https://doi.org/10.1007/s11224-012-0113-0

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