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Hydration of Lanthanide Chloride Salts: A Quantum Chemical and Classical Molecular Dynamics Simulation Study

Spezia, Riccardo
Published in Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical. 2010, vol. 114, no. 47, p. 15590-15597
Abstract We present the results of a quantum chemical and classical molecular dynamics simulation study of some solutions containing chloride salts of La3+, Gd3+, and Er3+ at various concentrations (from 0.05 to 5 M), with the purpose of understanding their structure and dynamics and analyzing how the coordination varies along the lanthanide series. In the La−Cl case, nine water molecules surround the central La3+ cation in the first solvation shell, and chloride is present only in the second shell for all solutions but the most concentrated one (5 M). In the Gd3+ case, the coordination number is ~8.6 for the two lowest concentrations (0.05 and 0.1 M), and then it decreases rapidly. In the Er3+ case, the coordination number is 7.4 for the two lowest concentrations (0.05 and 0.1 M), and then it decreases. The counterion Cl− is not present in the first solvation shell in the La3+ case for most of the solutions, but it becomes progressively closer to the central cation in the Gd3+ and Er3+ cases, even at low concentrations.
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Other version: http://pubs.acs.org/doi/pdf/10.1021/jp105590h

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Deposited on : 2011-03-18

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