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

Veggel van, Frank C.J.M. and Reinhoudt, David N. (1999) New, accurate Lennard-Jones parameters for trivalent lanthanide ions, tested on [18]crown-6. Chemistry: a European Journal, 5 (1). pp. 90-95. ISSN 0947-6539

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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.
Item Type:	Article
Copyright:	© 1999 WILEY-VCH Verlag
Research Group:	Supramolecular Chemistry and Technology (SMCT)
Link to this item:	http://purl.utwente.nl/publications/11036
Official URL:	http://dx.doi.org/10.1002/(SICI)1521-3765(19990104)5:1<90::AID-CHEM90>3.0.CO;2-8
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