TY - JOUR
T1 - Hydration of lanthanide chloride salts
T2 - A quantum chemical and classical molecular dynamics simulation study
AU - Beuchat, Cesar
AU - Hagberg, Daniel
AU - Spezia, Riccardo
AU - Gagliardi, Laura
PY - 2010/12/2
Y1 - 2010/12/2
N2 - We present the results of a quantum chemical and classical molecular dynamics simulation study of some solutions containing chloride salts of La 3+, 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 Gd 3+ 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 Er 3+ 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.
AB - We present the results of a quantum chemical and classical molecular dynamics simulation study of some solutions containing chloride salts of La 3+, 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 Gd 3+ 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 Er 3+ 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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U2 - 10.1021/jp105590h
DO - 10.1021/jp105590h
M3 - Article
C2 - 21053931
AN - SCOPUS:78649511865
SN - 1520-6106
VL - 114
SP - 15590
EP - 15597
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
IS - 47
ER -