Apparent Molal Volumes of Some Aqueous Rare Earth Chloride and Nitrate Solutions at 25°<sup>1</sup>

Spedding, F. H.; Pikal, Michael J.; Ayers, B. O.

doi:10.1021/j100880a003

Cited by 236 publications

(190 citation statements)

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“…These observations are in line with the RDF results (Fig. 4), again indicating that the gadolinium break [8][9][10][11][12] is not a sudden but smooth change in the hydrations of intermediate Ln(III) [24,27]. …”

Section: Methodssupporting

confidence: 89%

“…The lanthanide contraction [1,3,4] was evaluated as 0.27 Å by the difference between 2.58 Å of La(III) (nine-fold coordination) and 2.31 Å of Lu (III) (eight-fold coordination), and this was in acceptable agreement with the experimental value of 0.23 Å [12]. The gadolinium break [8][9][10][11][12] was assessed with Eu(III), Gd(III) and Tb(III), and then no sudden change was found in both RDF and ADF results as reported in Ref. [24,27].…”

Section: Discussionmentioning

confidence: 64%

“…Both types of the coordination setting were performed for the intermediate Eu(III), Gd(III) and Tb(III) ions. Namely, two MD runs were performed for these three ions to address the gadolinium break [8][9][10][11][12]. Total time integration was 3 ps for each MD run, and the last 2 ps trajectories were cast into the statistical evaluations of radial distribution function (RDF) of Ln-O, CN and angular distribution function (ADF) of O-Ln-O.…”

Section: Methodsmentioning

confidence: 99%

“…As a related topic, the changes in coordination numbers (CNs) of the first shell from nine of La(III) to eight of Lu(III) have been of special interest. Spedding et al first addressed this issue and postulated the so-called gadolinium break [8][9][10][11], where a clear CN change could take place at around Gd whose trivalent occupation is the half-filled 4f 7 . In 2008, Persson et al [12] revisited this postulation for hydrated complexes by a systematic study of the extended X-ray near-edge fine structures (EXAFS) experiment.…”

Section: Introductionmentioning

confidence: 99%

“…Note that FMO-MD is of a fully QM scheme where the energy and forces are evaluated at each step. A main purpose of the present study is to investigate the hydration structures related to the gadolinium break [8][9][10][11][12] as well as the lanthanide contraction [1,3], where the FMO-MD simulations were actually applied to t La(III), Eu(III), Gd(III), Tb(III) and Lu(III) ions in a droplet of 64 water molecules. The presence of 4f electrons was implicitly treated to reduce computational times, by using the model core potential (MCP) [37].…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Fragment Molecular Orbital-Based Molecular Dynamics Study on Hydrated Ln(III) Ions

Fujiwara

Mori

Komeiji

et al. 2015

Proceedings of Computational Science Workshop 2014 (CSW2014)

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Section: Methodssupporting

confidence: 89%

Section: Discussionmentioning

confidence: 64%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Fragment Molecular Orbital-Based Molecular Dynamics Study on Hydrated Ln(III) Ions

Fujiwara

Mori

Komeiji

et al. 2015

Proceedings of Computational Science Workshop 2014 (CSW2014)

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Dextran–rare earth ion interactions. II. Solid‐state characteristics

Zümreoǧlu‐Karan

Mazi

Güner

2001

J of Applied Polymer Sci

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ABSTRACT:The solid-state characteristics of dextran complexes precipitated from aqueous solutions with three different light-lanthanoid cations (La 3ϩ , Ce 3ϩ , and Nd 3ϩ ) were investigated by spectroscopic and thermal methods. Spectroscopic characterization was realized by the comparative interpretation of the FTIR spectra, and the complexes were found to involve both ligating water and dextran through its O(2) and O(3) atoms. Remarkable spectral changes were noted, particularly with La 3ϩ , which parallels the previous solution studies. The order of La 3ϩ Ͼ Ce 3ϩ Ͼ Nd 3ϩ was determined to display the tendency of the Ln 3ϩ ion in favor of dextran throughout the competition between water and dextran. The thermal stabilities of the complexes were examined by thermogravimetry (TG), differential TG, and DSC methods. The decomposition steps and temperatures were assigned with respect to the lanthanoid ions used. The TG and DSC results indicated that the complexes are less stable thermally than dextran itself with increasing thermal stabilities in the order of La 3ϩ Ͻ Ce 3ϩ Ͻ Nd 3ϩ in their anhydrous states.

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The Molar Volume of Partially Associated Electrolytes Exemplified by CdSO₄ in H₂O  CH₃CN‐Mixtures

Schwitzgebel

Luhrs

Barthel

1980

Ber Bunsenges Phys Chem

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Apparate und Methoden / Elektrocheniie / Elektrolytlosungen / Ionenpaare / Thermodynarnik Our model for the volume of partially associating electrolytes is based on the limiting law of Redlich and Rosenfeld for the electrolyte fraction of free ions and on the law of ideal mixing for the ion pairs. The resulting analytical density formula contains the partial molar volumes of the ions at infinite dilution VF and of the ion pairs V, . These two parameters can be evaluated by a least squares method, if the association constant is determined independently. This has been done conductometrically for the test system CdSO, in H,O-acetonitrile (AN)-mixtures. A magnetic suspension balance, reaching a sensitivity of 0, = 2 . lo-' g ~m -~, proved to be well suited for the density measurements. Data at 25 "C are presented for solutions with AN-contents up to 21.3 mole percent and CdSO,-concentraJions between 4 . and 4 . lo-' mol dm-3. -The values of V" (CdSO,) are not equal to the intercepts obtained by conventional 1 c-extrapolations.The low values of VF and of V, indicate volume saving solvation arrangements. A reevaluation of published density data of CaSO, and of MgSO, yields an almost identical value for the volume change of ion pair formation and agrees well with results calculated from the pressure dependence of the association constant. -Die Auswertung zeigt, da13 die Kurvenform des scheinbaren Elektrolytpartialvolumens in der konventionellen I//f-Auftragung keine Extrapolation zulabt. Die Grobe der Vr-und VA-Werte deutet auf enge Solvatpackungen. Die Volumenanderung der Ionenpaarbildung stimmt mit neu berechneten Literaturwerten von CaSO, und MgSO, sowie mit Resultaten der Druckabhangigkeit der Assoziationskonstanten iiberein. Im verwendeten Volumenmodell des teilweise assoziierten Elektrolyten ist angenommen, dab das Grenzgesetz nach Redlich und Rosenfeld fur den ionisierten Teil des Elektrolyten giiltig ist, wahrend dem Assoziat ideales

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Apparent Molal Volumes of Some Aqueous Rare Earth Chloride and Nitrate Solutions at 25°¹

Cited by 236 publications

References 0 publications

Fragment Molecular Orbital-Based Molecular Dynamics Study on Hydrated Ln(III) Ions

Fragment Molecular Orbital-Based Molecular Dynamics Study on Hydrated Ln(III) Ions

Dextran–rare earth ion interactions. II. Solid‐state characteristics

The Molar Volume of Partially Associated Electrolytes Exemplified by CdSO₄ in H₂O  CH₃CN‐Mixtures

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Apparent Molal Volumes of Some Aqueous Rare Earth Chloride and Nitrate Solutions at 25°1

Cited by 236 publications

References 0 publications

Fragment Molecular Orbital-Based Molecular Dynamics Study on Hydrated Ln(III) Ions

Fragment Molecular Orbital-Based Molecular Dynamics Study on Hydrated Ln(III) Ions

Dextran–rare earth ion interactions. II. Solid‐state characteristics

The Molar Volume of Partially Associated Electrolytes Exemplified by CdSO4 in H2O  CH3CN‐Mixtures

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Apparent Molal Volumes of Some Aqueous Rare Earth Chloride and Nitrate Solutions at 25°¹

The Molar Volume of Partially Associated Electrolytes Exemplified by CdSO₄ in H₂O  CH₃CN‐Mixtures