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

doi:10.1002/jcc.540140804

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

Faculty of Science and Technology

Research output: Contribution to journal › Article › Academic › peer-review

28 Citations (Scopus)

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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 language	Undefined
Pages (from-to)	899-906
Journal	Journal of computational chemistry
Volume	8
Issue number	14
DOIs	https://doi.org/10.1002/jcc.540140804
Publication status	Published - 1993

Keywords

METIS-129505
IR-71023

Access to Document

10.1002/jcc.540140804

Leuwerink93molecular
open

Cite this

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title = "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",

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.",

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year = "1993",

doi = "10.1002/jcc.540140804",

language = "Undefined",

volume = "8",

pages = "899--906",

journal = "Journal of computational chemistry",

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

In: Journal of computational chemistry, Vol. 8, No. 14, 1993, p. 899-906.

Research output: Contribution to journal › Article › Academic › peer-review

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AU - Leuwerink, F.T.H.

AU - Harkema, Sybolt

AU - Briels, Willem J.

AU - Feil, D.

PY - 1993

Y1 - 1993

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AB - 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.

KW - METIS-129505

KW - IR-71023

U2 - 10.1002/jcc.540140804

DO - 10.1002/jcc.540140804

M3 - Article

VL - 8

SP - 899

EP - 906

JO - Journal of computational chemistry

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