New, accurate Lennard-Jones parameters for trivalent lanthanide ions, tested on [18]crown-6

F.C.J.M. van Veggel, David Reinhoudt

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    Abstract

    The binding affinities of [18]crown-6 and La3+, Nd3+, Gd3+, and Yb3+ have been reproduced in MeOH with Monte Carlo free-energy perturbation calculations which used newly derived Lennard-Lones parameters for the Ln3+ ions. The figure shows the complex of a lanthanide ion and the crown ether.
    Original languageUndefined
    Pages (from-to)90-95
    JournalChemistry: a European journal
    Volume5
    Issue number5
    DOIs
    Publication statusPublished - 1999

    Keywords

    • METIS-105962
    • IR-11036
    • Thermodynamics
    • Lanthanides
    • Molecular modeling
    • Monte Carlo
    • Crown compounds

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