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

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

doi:10.1002/(SICI)1521-3765(19990104)5:1<90::AID-CHEM90>3.0.CO;2-8

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

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

Research output: Contribution to journal › Article › Academic › peer-review

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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 language	Undefined
Pages (from-to)	90-95
Journal	Chemistry : a European journal
Volume	5
Issue number	5
DOIs	https://doi.org/10.1002/(SICI)1521-3765(19990104)5:1<90::AID-CHEM90>3.0.CO;2-8
Publication status	Published - 1999

Keywords

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

Access to Document

10.1002/(SICI)1521-3765(19990104)5:1<90::AID-CHEM90>3.0.CO;2-8

Cite this

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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.",

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AU - van Veggel, F.C.J.M.

AU - Reinhoudt, David

PY - 1999

Y1 - 1999

N2 - 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.

AB - 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.

KW - METIS-105962

KW - IR-11036

KW - Thermodynamics

KW - Lanthanides

KW - Molecular modeling

KW - Monte Carlo

KW - Crown compounds

U2 - 10.1002/(SICI)1521-3765(19990104)5:1<90::AID-CHEM90>3.0.CO;2-8

DO - 10.1002/(SICI)1521-3765(19990104)5:1<90::AID-CHEM90>3.0.CO;2-8

M3 - Article

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JO - Chemistry : a European journal

JF - Chemistry : a European journal

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