Effect of guest-host hydrogen bonding on the structures and properties of clathrate hydrates

Chemistry : a European Journal
Saman AlaviJohn A Ripmeester

Abstract

To provide improved understanding of guest-host interactions in clathrate hydrates, we present some correlations between guest chemical structures and observations on the corresponding hydrate properties. From these correlations it is clear that directional interactions such as hydrogen bonding between guest and host are likely, although these have been ignored to greater or lesser degrees because there has been no direct structural evidence for such interactions. For the first time, single-crystal X-ray crystallography has been used to detect guest-host hydrogen bonding in structure II (sII) and structure H (sH) clathrate hydrates. The clathrates studied are the tert-butylamine (tBA) sII clathrate with H(2)S/Xe help gases and the pinacolone + H(2)S binary sH clathrate. X-ray structural analysis shows that the tBA nitrogen atom lies at a distance of 2.64 A from the closest clathrate hydrate water oxygen atom, whereas the pinacolone oxygen atom is determined to lie at a distance of 2.96 A from the closest water oxygen atom. These distances are compatible with guest-water hydrogen bonding. Results of molecular dynamics simulations on these systems are consistent with the X-ray crystallographic observations. The tBA guest shows lo...Continue Reading

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Citations

Jun 9, 2014·The Journal of Chemical Physics·Alondra Torres TruebaJohn A Ripmeester
Nov 20, 2014·Journal of Molecular Modeling·Paweł Siuda, Joanna Sadlej
Nov 13, 2012·Journal of Molecular Graphics & Modelling·Alireza SadeghifarAhmadreza F Ghobadi
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Oct 5, 2010·The Journal of Chemical Physics·Hisako HiraiTakehiko Yagi
Jun 28, 2016·Angewandte Chemie·Satoshi TakeyaJohn A Ripmeester
Apr 24, 2016·Chemistry : a European Journal·Satoshi TakeyaJohn A Ripmeester
Apr 6, 2018·Astrobiology·Jihua HaoIsabelle Daniel
Dec 6, 2014·Physical Chemistry Chemical Physics : PCCP·Seongmin ParkHuen Lee
Oct 7, 2016·Physical Chemistry Chemical Physics : PCCP·Satrajit Chakrabarty, Evan R Williams
Apr 24, 2015·Physical Chemistry Chemical Physics : PCCP·Masaki HiratsukaKenji Yasuoka
Jun 18, 2014·Nature Communications·Jinlong ZhuYusheng Zhao
Oct 30, 2014·Chemistry : a European Journal·Satoshi TakeyaYoshito Gotoh
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