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Frontispiece: Ion Association in Lanthanide Chloride Solutions
Author(s) -
Finney Aaron R.,
Lectez Sébastien,
Freeman Colin L.,
Harding John H.,
Stackhouse Stephen
Publication year - 2019
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201983763
Subject(s) - lanthanide , molecular dynamics , ion , force field (fiction) , chemistry , chloride , density functional theory , field (mathematics) , association (psychology) , thermodynamics , chemical physics , materials science , computational chemistry , physics , mathematics , pure mathematics , organic chemistry , quantum mechanics , philosophy , epistemology
Simulations reveal how stable coordination species form in lanthanide solutions : A better understanding of the solution chemistry of the lanthanide (Ln) salts in water would have wide ranging implications in many fields, given that despite much effort, even in simple systems, the mechanisms and thermodynamics of Ln III association with small anions remain unclear. In this Full Paper on page 8725 ff., A. R. Finney, S. Stackhouse and co‐workers employ molecular dynamics (MD), using a newly developed force field, to provide new insights into LnCl 3 (aq) solutions. The force field accurately reproduces the structure and dynamics of Nd 3+ , Gd 3+ and Er 3+ in water when compared with calculations using density functional theory (DFT). These techniques also could be used for the investigation of more complex solution chemistries of cations in water.