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Molecular dynamics of 18-crown-6 complexes with alkali-metal cations: calculation of relative free energies of complexation

✍ Scribed by Van Eerden, Johan; Harkema, Sybolt; Feil, Dirk

Book ID
121866165
Publisher
American Chemical Society
Year
1988
Tongue
English
Weight
546 KB
Volume
92
Category
Article
ISSN
0022-3654

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πŸ“œ SIMILAR VOLUMES

Molecular dynamics of 18-crown-6 complex
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
✍ E.T.H. Leuwerink; S. Harkema; W.J. Briels; D. Feil πŸ“‚ Article πŸ“… 1993 πŸ› John Wiley and Sons 🌐 English βš– 642 KB

## 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 info