Revised Ionic Radii of Lanthanoid(III) Ions in Aqueous Solution

Abstract

A new set of ionic radii in aqueous solution has been derived for lanthanoid(III) cations starting from a very accurate experimental determination of the ion-water distances obtained from extended X-ray absorption fine structure (EXAFS) data. At variance with previous results, a very regular trend has been obtained, as expected for this series of elements. A general procedure to compute ionic radii in solution by combining the EXAFS technique and molecular dynamics (MD) structural data has been developed. This method can be applied to other ions allowing one to determine ionic radii in solution with an accuracy comparable to that of the Shannon crystal ionic radii.

Hydration gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable molecular dynamics

“…For the different cations, the second sphere is well resolved with a larger peak centered on a mean bond length of 4.6-4.8 Å, and an average number of water molecules matching the experimental data [40,41,44]. These results for the lanthanide structural data are in good agreement with the previous published ones in reference [45]. Moreover, the present AMOEBA strategy is grounded on a real global force field platform which is not limited to lanthanides and actinides and whose functional form has been extensively tried and tested to very other complex systems up to proteins.…”

Relativistic Pseudopotentials and Their Applications

“…It was found that both SPP and LPP produced very similar Ln-ligand distances in good agreement with experimental evidence [125] (see Table 6 [120] and AnO (An = Ac-Lr) [106] Experimentally determined coordination numbers are given in parentheses in the last column. a Data taken from [124]; b data taken from [123]; c data taken from [125]. (CN = 8,9) [128,129] as well as available experimental data [130][131][132][133][134][135][136] are shown in Table 6.9.…”

The hydration properties of Gd(III) and Tb(III): An ab initio quantum mechanical molecular dynamics study

“…In Table 1 [39] by D'Angelo and co-workers [31] and Person et al [32], the deviation amounting to <0.5%. This small deviation may be attributed to discrepancies between the systems investigated theoretically and experimentally, i.e.…”