New, Accurate Lennard-Jones Parameters for Trivalent Lanthanide Ions, Tested on [18]Crown–6
✍ Scribed by Frank C. J. M. van Veggel; David N. Reinhoudt
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 222 KB
- Volume
- 5
- Category
- Article
- ISSN
- 0947-6539
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✦ Synopsis
Lennard-Jones parameters for La 3 , Nd 3 , Gd 3 , and Yb 3 have been derived by Monte Carlo freeenergy perturbation simulations that correctly reproduce the experimental free energy of hydration in water, modeled as TIP3P, to within 1 % both absolutely and relatively. The radial distribution functions are in good agree-ment with available experimental data. The relative binding free energies of these lanthanide ions with [18]crown-6 could correctly be reproduced in meth-anol, with charges of À 0.430 e on the oxygen and 0.215 e altogether on the CH 2 atoms. Based on the Lennard-Jones parameters of La 3 , Nd 3 , Gd 3 , and Yb 3 a fast method is presented for the derivation of Lennard-Jones parameters for other trivalent lanthanide and actinide ions. All calculations were performed with the BOSS program.