✦ LIBER ✦
Molecular dynamics of 18-crown-6 complexes with alkali–metal cations and urea: Prediction of their conformations and comparison with data from the cambridge structural database
✍ Scribed by E.T.H. Leuwerink; S. Harkema; W.J. Briels; D. Feil
- Publisher
- John Wiley and Sons
- Year
- 1993
- Tongue
- English
- Weight
- 642 KB
- Volume
- 14
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
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. © 1993 John Wiley & Sons, Inc.