The binding affinities of 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.
|Journal||Chemistry: a European journal|
|Publication status||Published - 1999|
- Molecular modeling
- Monte Carlo
- Crown compounds