Abstract
Complexes of 18-crown-6 with alkali-metal cations (Na+, K+, and Rb+), urea, and the uncomplexed crown ether were studied in vacuo with the molecular dynamics method. Conformational data from these calculations (simulation times in the range from 6-15 ns) was compared with information from the Cambridge Structural Database. Despite the differences in condition between the simulations and the solid state, a number of interesting similarities are observed.
Original language | Undefined |
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Pages (from-to) | 899-906 |
Journal | Journal of computational chemistry |
Volume | 8 |
Issue number | 14 |
DOIs | |
Publication status | Published - 1993 |
Keywords
- METIS-129505
- IR-71023