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A Dynamic Model to Explain Hydration Behaviour along the Lanthanide Series
Author(s) -
Duvail Magali,
Spezia Riccardo,
Vitorge Pierre
Publication year - 2008
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200700803
Subject(s) - lanthanide , molecule , solvation shell , molecular dynamics , series (stratigraphy) , shell (structure) , angstrom , chemistry , chemical physics , thermodynamics , materials science , computational chemistry , crystallography , ion , physics , solvation , organic chemistry , geology , paleontology , composite material
From nine to eight: Molecular dynamics simulations of all the lanthanide cations in water show that the change in first shell coordination number from nine to eight water molecules (see figure) is not a sudden change in behaviour. Instead, it results from a statistical predominance of one first hydration shell structure containing nine to eight water molecules.