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Aqueous Solutions and Heats of Hydration02:42

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Water and other polar molecules are attracted to ions. The electrostatic attraction between an ion and a molecule with a dipole is called an ion-dipole attraction. These attractions play an important role in the dissolution of ionic compounds in water.
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Updated: Jun 9, 2026

Preparation, Purification, and Characterization of Lanthanide Complexes for Use as Contrast Agents for Magnetic Resonance Imaging
13:21

Preparation, Purification, and Characterization of Lanthanide Complexes for Use as Contrast Agents for Magnetic Resonance Imaging

Published on: July 21, 2011

Computational study of lanthanide(III) hydration.

Jan Ciupka1, Xiaoyan Cao-Dolg, Jonas Wiebke

  • 1Institute for Theoretical Chemistry, Universität zu Köln, Greinstr. 4, D-50939 Cologne, Germany.

Physical Chemistry Chemical Physics : PCCP
|September 8, 2010
PubMed
Summary
This summary is machine-generated.

Lanthanide(iii) hydration numbers were calculated using advanced computational methods. Density-functional theory and Møller-Plesset perturbation theory predict varying hydration numbers for lanthanide ions, aligning with experimental data.

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Application of Elemental Lanthanides in the Selective C-F Activation of Trifluoromethylated Benzofulvenes Providing Access to Various Difluoroalkenes
10:10

Application of Elemental Lanthanides in the Selective C-F Activation of Trifluoromethylated Benzofulvenes Providing Access to Various Difluoroalkenes

Published on: July 28, 2018

Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Lanthanide chemistry

Background:

  • Understanding lanthanide(iii) ion hydration is crucial for various chemical applications.
  • Previous studies have utilized various theoretical approaches to determine hydration numbers.
  • Accurate prediction of hydration numbers remains a challenge in computational chemistry.

Purpose of the Study:

  • To investigate the hydration of lanthanide(iii) ions using advanced quantum chemical methods.
  • To determine the preferred hydration numbers for a series of lanthanide(iii) ions.
  • To compare the results obtained from different theoretical levels and with experimental data.

Main Methods:

  • Density-functional theory (DFT) and second-order Møller-Plesset perturbation theory (SCS-MP2) were employed.
  • Scalar-relativistic 4f-in-core pseudopotentials and valence-only basis sets were used for Ln(iii) ions.
  • The COSMO solvation model was applied to simulate aqueous environments.

Main Results:

  • Generalized gradient approximation DFT predicted a hydration number of 8 for La(iii)-Tm(iii) and 7 for Yb(iii)-Lu(iii).
  • Hybrid DFT consistently predicted a hydration number of 8 for all Ln(iii) ions.
  • SCS-MP2 calculations indicated a preferred hydration number of 9 for La(iii)-Sm(iii) and 8 for Eu(iii)-Lu(iii), showing good agreement with experiments.

Conclusions:

  • Computational methods, particularly SCS-MP2, can accurately predict lanthanide(iii) hydration numbers.
  • The study highlights the importance of choosing appropriate theoretical methods for studying lanthanide hydration.
  • Results provide valuable insights into the solution behavior of lanthanide ions.