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/content/aip/journal/jcp/134/12/10.1063/1.3574393
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10.CCDC 816955 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge via www.ccdc.cam.ac.uk/data_request/cif, by emailing data_request@ccdc.cam.ac.uk, or by contacting The Cambridge Crystallographic Data Centre, 12, Union Road, Cambridge CB2 1EZ, UK; fax: +44 1223 336033.
11.
11.See supplementary material at http://dx.doi.org/10.1063/1.3574393 for a summary of the force field parameters used in the MD simulations. Figure of the 1-propanol guests in the structure II hydrate unit cell showing the thermal ellipsoids. Cartesian coordinates of a sample structure II hydrate cage with a 1-propanol guest along the simulation trajectory at 100 K is also provided. This can be used in viewing animations of the 1-propanol and cage water motions. [Supplementary Material]
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/12/10.1063/1.3574393
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/content/aip/journal/jcp/134/12/10.1063/1.3574393
2011-03-29
2016-12-07

Abstract

Single 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.

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