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Issue 13, 2011
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Understanding the nitrate coordination to Eu3+ ions in solution by potential of mean force calculations

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Abstract

Coordination of nitrate anions with lanthanoid cations (Ln3+) in water, methanol and octanol-1 has been studied by means of molecular dynamics simulations with explicit polarization. Potential of mean force (PMF) profiles have been calculated for a mono-complex of lanthanoid nitrate (Ln(NO3)2+) in these solvents using umbrella-sampling molecular dynamics. In pure water, no difference in the nitrato coordination to lanthanoids (Nd3+, Eu3+ and Dy3+) is observed, i.e. the nitrate anion prefers the monodentate coordination, which promotes the salt dissociation. Then, the influence of the nature of the solvating molecules on the nitrato coordination to Eu3+ has been investigated. PMF profiles point out that both monodenate and bidentate coordinations are stable in neat methanol, while in neat octanol, only the bidentate one is. MD simulations of Eu(NO3)3 in wateroctanol mixtures with different concentrations of water have been then performed and confirm the importance of the water molecules' presence on the nitrate ion's coordination mode.

Graphical abstract: Understanding the nitrate coordination to Eu3+ ions in solution by potential of mean force calculations

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Publication details

The article was received on 15 Nov 2010, accepted on 21 Jan 2011 and first published on 15 Feb 2011


Article type: Paper
DOI: 10.1039/C0CP02535F
Citation: Phys. Chem. Chem. Phys., 2011,13, 5840-5847
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    Understanding the nitrate coordination to Eu3+ ions in solution by potential of mean force calculations

    M. Duvail and P. Guilbaud, Phys. Chem. Chem. Phys., 2011, 13, 5840
    DOI: 10.1039/C0CP02535F

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