Interaction of water with N,N'-1,2-ethanediyl-bis(6-hydroxy-hexanamide) crystals: A simulation study

Berk Hess; Jules A.W. Harings; Sanjay Rastogi; Nico F.A. Van Der Vegt

doi:10.1021/jp806721r

Interaction of water with N,N'-1,2-ethanediyl-bis(6-hydroxy-hexanamide) crystals: A simulation study

Berk Hess, Jules A.W. Harings, Sanjay Rastogi, Nico F.A. Van Der Vegt

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

3 Scopus citations

Abstract

Recently it has been shown, using a variety of experimental techniques, that water can be hosted in N,N'-1,2-ethanediyl-bis(6-hydroxy-hexanamide) crystals. It forms stable interactions with the hydroxyl groups at the ends of the molecule, as well as with the amide groups. However, with experimental techniques one can not observe the exact hydrogen bonding geometries of the physically bound water molecules. Here a series of molecular dynamics simulations is presented that provide an atomistically detailed picture of the interactions of water with different parts of the crystals. © 2009 American Chemical Society.

Original language	English (US)
Pages (from-to)	627-631
Number of pages	5
Journal	Journal of Physical Chemistry B
Volume	113
Issue number	3
DOIs	https://doi.org/10.1021/jp806721r
State	Published - Jan 22 2009

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abstract = "Recently it has been shown, using a variety of experimental techniques, that water can be hosted in N,N'-1,2-ethanediyl-bis(6-hydroxy-hexanamide) crystals. It forms stable interactions with the hydroxyl groups at the ends of the molecule, as well as with the amide groups. However, with experimental techniques one can not observe the exact hydrogen bonding geometries of the physically bound water molecules. Here a series of molecular dynamics simulations is presented that provide an atomistically detailed picture of the interactions of water with different parts of the crystals. {\textcopyright} 2009 American Chemical Society.",

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AU - Hess, Berk

AU - Harings, Jules A.W.

AU - Rastogi, Sanjay

AU - Van Der Vegt, Nico F.A.

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N2 - Recently it has been shown, using a variety of experimental techniques, that water can be hosted in N,N'-1,2-ethanediyl-bis(6-hydroxy-hexanamide) crystals. It forms stable interactions with the hydroxyl groups at the ends of the molecule, as well as with the amide groups. However, with experimental techniques one can not observe the exact hydrogen bonding geometries of the physically bound water molecules. Here a series of molecular dynamics simulations is presented that provide an atomistically detailed picture of the interactions of water with different parts of the crystals. © 2009 American Chemical Society.

AB - Recently it has been shown, using a variety of experimental techniques, that water can be hosted in N,N'-1,2-ethanediyl-bis(6-hydroxy-hexanamide) crystals. It forms stable interactions with the hydroxyl groups at the ends of the molecule, as well as with the amide groups. However, with experimental techniques one can not observe the exact hydrogen bonding geometries of the physically bound water molecules. Here a series of molecular dynamics simulations is presented that provide an atomistically detailed picture of the interactions of water with different parts of the crystals. © 2009 American Chemical Society.

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ER -

Interaction of water with N,N'-1,2-ethanediyl-bis(6-hydroxy-hexanamide) crystals: A simulation study

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