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

Published inThe journal of physical chemistry. B, vol. 114, no. 47, p. 15590-15597
Publication date2010
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.

Citation (ISO format)
BEUCHAT, Cesar et al. Hydration of Lanthanide Chloride Salts: A Quantum Chemical and Classical Molecular Dynamics Simulation Study. In: The journal of physical chemistry. B, 2010, vol. 114, n° 47, p. 15590–15597. doi: 10.1021/jp105590h
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ISSN of the journal1520-5207
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