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

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Leuwerink, F.T.H. and Harkema, S. and Briels, W.J. and Feil, D. (1993) 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. Journal of Computational Chemistry, 14 (8). pp. 899-906. ISSN 0192-8651

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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.
Item Type:Article
Copyright:© 1993 Wiley InterScience
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Science and Technology (TNW)
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Link to this item:http://purl.utwente.nl/publications/71023
Official URL:http://dx.doi.org/10.1002/jcc.540140804
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Metis ID: 129505