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

F.T.H. Leuwerink, Sybolt Harkema, Willem J. Briels, D. Feil, D. Feil

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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.
Original languageUndefined
Pages (from-to)899-906
JournalJournal of computational chemistry
Volume8
Issue number14
DOIs
Publication statusPublished - 1993

Keywords

  • METIS-129505
  • IR-71023

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