Guest-Host Hydrogen Bonding in Structure H Clathrate Hydrates

Download
  1. Get@NRC: Guest-Host Hydrogen Bonding in Structure H Clathrate Hydrates (Opens in a new window)
DOIResolve DOI: http://doi.org/10.1002/cphc.200900024
AuthorSearch for: ; Search for: ; Search for: ; Search for: ; Search for:
TypeArticle
Journal titleChemPhysChem
Volume10
Pages824829; # of pages: 6
Subjecthydrogen; clathrate; tert-butylmethylether; neohexane; molecular; NMR; isoelectronic; oxygen; atom; equatorial
AbstractThe formation of guest-host hydrogen bonds in structure H (sH) clathrate hydrates is studied herein. We contrast the structure and guest dynamics of the tert-butylmethylether (TBME) and neohexane (NH) sH clathrates by performing molecular dynamics simulations on these two clathrates and measuring (1)H and (13)C NMR relaxation times of the guests. These two guests are isoelectronic and differ with respect to the presence of the ether oxygen atom in TBME and a CH(2) group in NH. The TBME guest forms long-lived hydrogen bonds with water molecules in the equatorial region of the large sH clathrate cage. These hydrogen bonds effectively tether the TBME guest to the side of the cage and restrict its rattling and rotational motions in the cage compared to NH, which does not become hydrogen bonded to the cage's water molecules
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedYes
NRC publication
This is a non-NRC publication

"Non-NRC publications" are publications authored by NRC employees prior to their employment by NRC.

NPARC number16181450
Export citationExport as RIS
Report a correctionReport a correction
Record identifier1261f9d6-70a9-4776-8528-36c71b606e81
Record created2011-02-09
Record modified2016-05-09
Bookmark and share
  • Share this page with Facebook (Opens in a new window)
  • Share this page with Twitter (Opens in a new window)
  • Share this page with Google+ (Opens in a new window)
  • Share this page with Delicious (Opens in a new window)