Communication: Single crystal x-ray diffraction observation of hydrogen bonding between 1-propanol and water in a structure II clathrate hydrate

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DOIResolve DOI: http://doi.org/10.1063/1.3574393
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TypeArticle
Journal titleJournal of Chemical Physics
Volume134
Issue12
Article number121104
Pages121104-1121104-3
AbstractSingle crystal x-ray crystallography is used to detect guest–host hydrogen bonding in structure II (sII) binary clathrate hydrate of 1-propanol and methane. X-ray structural analysis shows that the 1-propanol oxygen atom is at a distance of 2.749 and 2.788 Å from the closest clathrate hydrate water oxygen atoms from a hexagonal face of the large sII cage. The 1-propanol hydroxyl hydrogen atom is disordered and at distances of 1.956 and 2.035 Å from the closest cage water oxygen atoms. These distances are compatible with guest–water hydrogen bonding. The C–C–C–O torsional angle in 1-propanol in the cage is 91.47° which corresponds to a staggered conformation for the guest. Molecular dynamics studies of this system demonstrated guest–water hydrogen bonding in this hydrate. The molecular dynamics simulations predict most probable distances for the 1-propanol–water oxygen atoms to be 2.725 Å, and the average C–C–C–O torsional angle to be ∼59° consistent with a gauche conformation. The individual cage distortions resulting from guest–host hydrogen bonding from the simulations are rather large, but due to the random nature of the hydrogen bonding of the guest with the 24 water molecules making up the hexagonal faces of the large sII cages, these distortions are not observed in the x-ray structure.
Publication date
LanguageEnglish
AffiliationNRC Steacie Institute for Molecular Sciences; National Research Council Canada
Peer reviewedYes
NPARC number19727317
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Record identifierbafe5b26-a0e0-4c0c-8e2d-e301e14a4f66
Record created2012-03-29
Record modified2017-03-23
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